Tomoki-YAMASHITA / CrySPYLinks
CrySPY is a crystal structure prediction tool written in Python.
☆135Updated last month
Alternatives and similar repositories for CrySPY
Users that are interested in CrySPY are comparing it to the libraries listed below
Sorting:
- Automatic generation of crystal structure descriptions.☆124Updated this week
- Machine Learning Interatomic Potential Predictions☆91Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆124Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆139Updated last month
- Atomic interaction potentials based on artificial neural networks☆119Updated 4 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- ☆60Updated 8 months ago
- Defect structure-searching employing chemically-guided bond distortions☆98Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆200Updated last week
- A... M... L...☆50Updated 3 years ago
- Atomistic simulation hands on tutorial on Matlantis☆50Updated 2 weeks ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆64Updated 2 years ago
- Derivative structure enumeration library☆76Updated 9 months ago
- Statistical Mechanics on Lattices☆82Updated last week
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- ☆89Updated 9 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆193Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆173Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆130Updated 9 months ago
- Anharmonic Lattice Dynamics☆159Updated last week
- A python library for calculating materials properties from the PES☆112Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆172Updated 3 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆55Updated last month
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago
- Heavyweight plotting tools for ab initio calculations☆227Updated 3 months ago