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Software Releases

Materials Design offers our diverse clients the tools they need to stay at the top of their respective fields. MedeA is a leading atomistic simulation software package that brings together what you need in a user-friendly environment. 


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Software Releases

MedeA 3.0    31 October 2019


MedeA 3.0 features: 

  • A complete user interface (UI) refresh with updated icons, improved user experience with responsive dialogs, and enhanced operating system compliance on both Windows and Linux improving usability and enabling users to conduct cutting edge research with maximal efficiency,

  • Builder capability extensions - facilitating the creation of complex crystalline and amorphous systems, 

  • A new module (Molecular Descriptors) - providing easy access to numerous topological and geometrical descriptors, in High-Throughput mode,

  • Updates to the MedeA Forcefield library with new forcefield types and parameter sets and extensions broadening coverage and improving simulation accuracy, 

  • Use of reactive forcefields to simulate deposition and etching processes, 

  • Calculation and Analysis extensions for Optical Spectra - providing the ability to predict colors of metals 


Description of MedeA 3.0 new features and enhancements



  • New GUI theme, identical on Linux and Windows

  • Enhanced high resolution and multi-screen support

  • Full compatibility with previous MedeA releases

  • Extensive and intensive documentation upgrades and updates

  • Visualization: new options for lighting


Builders and Editors


  • MedeA's Molecular and Crystal Builders: 

    • Fragments attachment (e.g. for passivation of a surface)

  • MedeA Amorphous Materials Builder: 

    • Coarse-grained systems support (use mass from forcefield file)

    • Updated orientation biasing for oriented film construction

    • Provision of both saved specific and immediate build options




  • MedeA VASP

    • Updated work function results handling in Flowcharts

    • Enhanced support for optical spectra and color prediction

    • Drude conductivity for optical properties of metals 

    • Automatic use of suitably fine energy grids for optical spectra calculations

  • MedeA LAMMPS

    • Improvements for switching between 3D and 2D periodicity

    • Default variables in all LAMMPS stages

    • Added support on NVIDIA GPUs

  • MedeA GIBBS

    • Complete final system update via .sci file

  • MedeA MOPAC 

    • Custom stage for fully customized MOPAC simulations

    • Extra Input enabled for all MOPAC flowchart stages


Property Modules


  • MedeA Electronics 

    • Access to the energy increment for numerical integration from the GUI of MedeA Electronics to fine-tune transport properties

    • Automated positioning of the Fermi level into the center of the gap for the derivation of transport properties

    • Additional transport functions: electronic fitness functions, inverse transport effective masses

  • MedeA QT

    • Complete handling of datasets with non-existing descriptors

    • Updated multi-row selection and editing capabilities

  • MedeA Deposition

    • Ability to use reactive forcefields to simulate deposition and etching processes

  • MedeA ForceField Optimizer (FFO)

    • Added support for ReaxFF potential

    • Improvements for Tersoff potential optimization




  • MedeA HT-Descriptors (New) 

    • HT-Descriptors for molecular species can now be easily calculated for the members of a structure list and used in creating QSPR/QSAR correlations, using MedeA QT.  




  • pcff+ : Forcefield extensions for: 

    • Al2O3 

    • alkyl-arsines 

    • Carboxylic esters 

    • cloro/fluoro hydrocarbons (HCFCs)

    • graphene oxide 

    • silica-siloxane interfacial regions

  • TraPPE-UA+: Forcefield extensions for: 

    • cyclic hydrocarbons 

    • alkyl-arsines

  • MedeA COMB3 & MedeA ReaxFF: addition of descriptions and parameters 


Analysis Tools


  • MedeA's Optical Spectra 

    • Automatic differentiation between optical properties of metals and semiconductors/insulators, as identified by VASP post-processing

    • Automatically retain the Drude conductivity from VASP post-processing

    • Automatically add Drude term for metallic systems, making use of the default Drude conductivity as calculated by VASP

    • Added transmission coefficient as a function of wave length and slab thickness

    • Attenuation and absorption coefficient

    • Enable customization of energy/wavelengths units

    • Visual color prediction upon reflection and transmission, for direction dependent optically anisotropic materials

    • CIE 1931 and 1964 color spaces upon reflection and transmission (direction dependent in case of optical anisotropy)


MedeA's JobServer & TaskServer


  • Enhanced MedeA JobServer performance (asynchronous, non blocking mode) 

  • Extensions for HTTPS support 

MedeA 2.22.6    5 December 2018

    1. LAMMPS deposition module

MedeA 2.22.5    12 November 2018

    1. MedeA-QT available for Windows and Linux

    2. MedeA-Phonon:

        - Thermodynamic functions available as variables from the Phonon stage

    3. MedeA-MT:

        - Thermal expansion: Grueneisen parameter calculated from elastic moduli according to Sanditov et al.

        - Option to control large files

        4. Various fixes and enhancements

MedeA 2.22.4    11 May 2018​

    1. Permit installation into directory containing spaces in path

MedeA 2.22.3    19 Apr 2018

        1. Gibbs:

        - extension of sorption stages to use "active system" for the solid

        - addition of final structure files (sci) for all GIBBS stages (including predefined subsets)

        2. JobServer:

        - increase robustness during start

    3. TaskServer:

        - added/extended options on how to control computing resources

            - catch and edge case when terminating task

        5. Electronic Transport:

        - proper scaling for Seebeck tensor

MedeA 2.22.2  30 Mar 2018

        1. MOPAC:

                - improvements on handling of the number of processors 

        2. LAMMPS:

                - addition of fix for image flags (cell offsets)

                - QEq options for COMB3, ReaXFF and EAM/Coul

        3. GIBBS:

                - fix for atomtypes ending with an apostrophe

                - sorbent set from active system

                - additional printable variables for sorption stages

        4. VASP:

                - enable additional input files or replacements for standard input files

                - post-processing enhancements

        5. Thermoset Builder:

                - additional printable variables

                - support of spaces in crosslink subset names

        6. Forcefields:

                - added hybrid ReaxFF/ZBL forcefield type

        7. TaskServer:

                - several improvements in the handling of tasks


MedeA 3.3    June 2021

1. Builders and Editors:

  •  Edit cell

    • Added option to switch between standard cell orientation and a preset arbitrary orientation 

  • Supercell builder

    • Option to rotate to standard orientation (default) or to preserve orientation according to cell construction

  • Thermosets

    • Faster re-assignment of atom types (selective reassignment)

    • Increased the number of sites supported in multi-sites crosslinking

  • Subsets

    • Definition of subsets based on position criteria

    • Extensions on the ability to transfer subset information upon system editing (copy/paste, merge, create supercells etc)

    • Additional capability of freezing subsets via the Subset Manager stage

    • Calculation of bond orders along with bonds

    • Export to mol2 format for non-periodic and periodic systems

    • Enhancements to exporting to pdb format

2. Engines:

  • VASP

    • VASP 6.2.1 executables

    • Automated procedure to calculate accurate optical spectra including excitonic effects via the Time Evolution approach

    • Enhanced robustness of energy of formation and optical spectra simulations


    • Updated to the LAMMPS29Oct20 official stable version

    • Supports NVIDIA GPUs on Windows

    • Supports running on OpenMP threads on Linux and Windows

    • Supports the PLUMED package on Linux


    • GIBBS 9.7.4

    • Improved handling of simulation output (configurations in pdb formats)

    • Extended use of variables as simulation input (ideal gas heat capacity)

    • Improvements on printed simulations' summary in Job.out

3. Forcefields:

  • MLP (Machine Learning Potentials)

    • Access to a variety of published machine learning potentials for use with MedeA LAMMPS

  • MLPG (Machine Learing Potential Generator)

    • Generation of machine learning potentials (on Linux and Windows)

  • Martini

    • Addition of recently published Martini 3 for CG simulations

  • ForceField Optimizer (FFO)

    • Enhanced support for fitting force and stress data

    • Enhanced support for triclinic cells

    • Improved performance for some forcefield classes

4. Property Modules:

  • Phonon and MT

    • Enable automatic evaluation of the energy of formation for the system by MedeA VASP 6, thus providing temperature dependent energy of formation, entropy and free energy of formation

  • TSS

    • Enable automatic evaluation of the energy of formation by MedeA VASP 6 for initial and final configuration, as well as for all optimized transition states

    • Various enhancements for performance

  • Electronics

    • Enable automatic evaluation of the energy of formation for the investigated system by MedeA VASP 6

  • P3C

    • Improvements in the calculation of 4 descriptors (Namide, Nco, Nhb, Nvkh) used in the calculation of Ecoh1 and Ecoh2

MedeA 3.2    7 December 2020


  • Improvements in structure 3D viewer:  

    • Line antialiasing for high quality cell and line draw views 

    • Updated perspective projection for depth perception  

  • Numerous documentation enhancements, updates, and new tutorials 

  • JobServer job imports have been enhanced 

  • Enhanced graph plot file export functionality 

  • Added property variables for use in Flowcharts 

  • Enhanced labelling


  • New MSI Phase Diagrams Database providing high-quality, evaluated phase diagrams, and related constitutional data  

Builders and Editors 

  • Thermosets:  

    • Support crosslinks between multiple types of site 

    • Optional user-controlled connection probabilities

  • Mesoscale: 

    • Perform mapping of a coarse-grained onto an atomistic system 

  • Nanoparticles:  

    • Improved algorithm, reducing particles build times for large systems


  • MedeA VASP:   

    • Automated calculation of energy of formation (VASP 6) 

    •  Excitonic effects in optical spectra from the model Bethe-Salpeter approach based on a model dielectric function 

    • Use of ScaLAPACK through the Advanced/Restart tab 

    • Listing of optical functions on a regular wavelengths grid in Job.out 

    • Optical functions output as variables in workspace for use in Flowcharts 

    • Addition of kinetic contribution to the average pressure obtained from molecular dynamics simulations

  • MedeA LAMMPS: 

    • Distribution analysis available in LAMMPS Analysis

    • Group analysis available in LAMMPS Analysis

    • Pair Correlation analysis available in LAMMPS Analysis

  • MedeA GIBBS: 

    • Enable the use of mesoscale forcefields (including MARTINI and SPICA)  

    • Enable the use of EAM forcefields - allowing simulation of e.g. hydride formation 

    • Use of 1-2/1-3/1-4 interactions as defined in the forcefield file (frc)

  • MedeA MOPAC:   

    • Updated version from Professor Jimmy Stewart

Property Modules  

  • MedeA QT:

    • New QT version: v1.2.31 on linux and v1.2.30 on windows 

    • Interactive correlation plot updates 

    • Residuals plot for all correlations 

    • All items on the Edit menu are disabled for the Models tab 

    • Green check marks and gray hint boxes are restored on column menus for the Training Set tab  

    • Plot menu items no longer appear on column menus for the Training Set tab 

    • Plot menu items are enabled only for "Model N" columns on the Models tab 

    • Additional logging capabilities have also been incorporated 

  • MedeA Phonon: 

    • Enable graphical display of thermodynamic functions, vibrational and electronic occupation contributions 

    • Updated support for valence forcefields with LAMMPS 

  • MedeA MT:  

    • Enable graphical display of thermodynamic functions



  • PCFF+: Forcefield extensions based on validated analysis for:   

    • Extensions for ketones  

    • Enhanced atom typing rules for selected systems 

  • Added GAFF (General AMBER forcefield, for organic molecules) 

  • Added ReaxFF/CHONFClSi.frc 

  • Updated MEAM descriptions

Analysis Tools:  

  • New GUI for assembling and plotting thermodynamic functions (from Phonon and MT) 

  • Additional handling of trajectory animations 

  • Automated video creation for animations 

  • Fine control over frame selection for animations



MedeA 3.1    30 June 2020


MedeA 3.1 features: 

  • VASP 6 with a dedicated GUI 

  • mesoscale builder for creation of coarse-grained molecules 

  • Extensions to builders for handling coarse-grained systems (polymer builder, amorphous materials builder and thermoset builder)  

  • Flowchart support for mechanical modification of arbitrary systems through the Deformation module 

  • The direct simulation of emissivity 

  • The ability to start GIBBS Monte Carlo simulations from existing configurations 

  • Numerous PCFF+ forcefield enhancements 

  • Support for the latest version of LAMMPS 

  • A streamlined installation and administration interface 

  • The UNIFAC correlative simulation method  

  • A diverse array of high throughput simulation environment updates

  • Numerous enhancements throughout MedeA's infrastructure support the key themes of this release: accuracy and realism


Description of MedeA 3.1 new features and enhancements


Builders and Editors 

  • Mesoscale Builder: NEW builder for building coarse-grained molecules, using pre-defined beads or introducing new types of beads 

  • Polymer Builder: ability to build coarse-grained polymers 

  • Amorphous Builder: ability to build coarse-grained systems 

  • Thermoset Builder: ability to build coarse-grained thermosets 


  • MedeA VASP  

    • VASP 5.4.4 and VASP 6.1.1 executables 

    • Dedicated VASP 6 GUI enabling easy access to newly implemented functionality of VASP 6.1.1 as listed below 

    • Space-time based approach for the calculation of polarizibility, providing essentially cubic rather than quartic scaling with system size, facilitating the study of larger systems

    • Accurate energy, forces and phonon modes from adiabatic connection applying the space-time algorithm (Low Scaling ACFDT/RPA) 

    • Automatic optimization of atom position on the ACFDT/RPA level of theory applying the space-time algorithm 

    • Accurate energy from Moeller-Plesset perturbation theory (MP2) 

    • Dielectric-dependent hybrid functionals (DDH/DSH) 

    • Electron-phonon interaction from full Monte-Carlo sampling of displacements or a single-configuration (Zacharias-Giustino approach) 

    • X-ray absorption spectroscopy (XAS)  

    • GUI access for applying electric fields 

    • Enhancements for NMR calculations

  • MedeA LAMMPS  

    • LAMMPS 3-March 2020 

    • Several enhancements on existing functionality 

    • Additional LAMMPS packages included in the build (LATTE, USER-COLVARS) 

    • Support for NVIDIA GPUs up to compute capabilities of 7.0 

  • MedeA GIBBS 

    • GIBBS 9.7.3 

    • Ability to start a single-phase simulation from a pre-built initial configuration 

    • Extended, and fully automated, Pivot move control


Property Modules  

  • Brand new Deformation Module to apply systematic stresses and strains to atomic models in a defined manner 

  • Molecular Descriptors: addition of new molecular descriptors facilitating correlative model creation

  • Brand new UNIFAC capability for vapor−liquid equilibria simulation based on correlations



  • Extension of nonbond interactions in frc files to handle defined pair-interactions instead of using mixing rule (LAMMPS)  

  • New Mesoscale Forcefields:  

    • MARTINI  

    • SPICA  

  • pcff+ : Forcefield extensions for:  

    • Optimized parameters for Ba (based on BaCO3) 

    • New parameters for divalent Mg and Sr cations 

    • Improved parameterization of urea 

    • Extensions for -OCH3 terminated oligo-ethyleneglycols 

  • EAM

    • Combination of Morse Forcefield with Streitz-Mintmire charge equilibration  

  • TraPPE-UA+:  


  • Subset Manager stage: providing the ability to create a subset in a flowchart 

  • Flowchart Library: several updates to existing flowcharts and addition of new flowcharts 

Analysis Tools:  

  • Optical Spectra:  

    • Display of blackbody radiation as a function of frequency 

    • Spectral emissivity 

    • Total emissivity as a function of temperature 

    • CIE 1931 and 1964 color spaces upon reflection and transmission, now both for spectral power distribution of Standard Illuminant D65 and of fluorescent lamp FL2 

MedeA's JobServer & TaskServer & Maintenance:  

  • Update of maintenance program (efficiency and robustness improvements) 

  • Ability to install fully from command line