first class
Materials computation and informatics
SPaMD
SPaMD is an integrated computation platform designed for modeling, simulation, analysis and visualization at atomic scale
SDaMS
SDaMS is an intelligent design platform by integrating the materials database & analysis, data mining & machine learning, modelling & knowledge discovery
(private)
VASPMATE
VASPMATE is very user-friendly and powerful companion program for VASP pre and post processing under linux, mac or win, is written in C/C++ for portable operation
second class
Computational thermodynamics and kinetics
Miedema Calculator
Miedema Calculator is a thermodynamic software for predicting formation enthalpies of various alloys within framework of Miedema’s Theory
Pourbaix Calculator
The Pourbaix Calculator is a program used to calculate the Pourbaix diagram (E-pH phase diagram) of the two-dimensional material MXenes of metal and alloy system
(private)
EPCK Calculator
EPCK Calculator is development for calculating Electrochemical Polarization and Corrosion Kinetics of metals and alloys
(private)Third class
Automatic derivation of mechanical properties
AELAS
AELAS is an efficient open source command-line program for Automatic ELAStic constants derivations via high-throughput first-principles computation
ADAIS
ADAIS is an efficient open source command-line program for Automatic Derivation of Anisotropic Ideal Strength via high-throughput first-principles computations
PNADIS
PNADIS is a program for calculating the dislocation core structure, Peierls stress, pressure field around dislocation core and solid solution strengthening based on Peierls-Nabarro models
fourth class
Atomistic analyses of crystal type and defects
AACSD
AACSD is a command-line program for the post-analysis of atomic configurations generated by various atomistic simulation codes
AADIS
AADIS can be used to analyze the dump files generated by molecular dynamics simulation code, e.g. LAMMPS, or first-principles calculations
AAVDP
AAVDP is developed for the whole-process automatic analysis for virtual diffraction pattern of atomic configurations
fifth class
Robust optimization of Interatomic potentials
EAPOTs
EAPOTs is the first core module of EAPOT Studio used to construct and evaluate the potential for single elemental solids
EAPOTc
EAPOTc is the second core module of EAPOT Studio to construct and evaluate the cross potential for compound solids
EACHK
EACHK is the third core module of EAPOT Studio used to check the optimized potential for solids
(private)sixth class
Atomistic Modelling of crystals and defects
Surfkit
Surfkit is an open-source program for creating high Miller index crystal slab, twisted bilayer or heterostructure, and manipulating molecular adsorption at surface models.
Cryskit
Cryskit is used for the custom modeling system for single crystal in primary cell, unit cell, and supercell, and the related symmetry analysis of point group and space group.
Atomkit
Atomkit is used for the custom modeling system for consecutive nested processing of selections and operations to obtain arbitrary models with complicated geometry.