Tomoki-YAMASHITA / CrySPY
CrySPY is a crystal structure prediction tool written in Python.
☆127Updated 10 months ago
Alternatives and similar repositories for CrySPY:
Users that are interested in CrySPY are comparing it to the libraries listed below
- MACE-MP models☆93Updated 2 weeks ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Automatic generation of crystal structure descriptions.☆113Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆178Updated 2 weeks ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆75Updated 4 months ago
- ☆108Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆90Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago
- Atomistic simulation hands on tutorial on Matlantis☆43Updated 5 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆48Updated 2 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- Generating Deep Potential with Python☆66Updated this week
- A... M... L...☆47Updated 3 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆114Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ☆90Updated 2 years ago
- AI-enhanced computational chemistry☆78Updated 3 weeks ago
- ☆57Updated 4 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 6 years ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 5 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆165Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆60Updated 8 months ago
- Statistical Mechanics on Lattices☆74Updated 2 weeks ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆55Updated 2 years ago
- Electronic transport properties from first-principles calculations☆142Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆106Updated 3 years ago
- ☆89Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 6 months ago