Tomoki-YAMASHITA / CrySPYLinks
CrySPY is a crystal structure prediction tool written in Python.
☆142Updated 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.☆125Updated 2 weeks ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- MACE foundation models (MP, OMAT, Matpes)☆162Updated 2 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆108Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆67Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆127Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago
- A... M... L...☆51Updated 3 years ago
- ☆99Updated 11 months ago
- ☆111Updated 3 years ago
- ☆62Updated 11 months ago
- Derivative structure enumeration library☆80Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 4 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆75Updated 2 weeks ago
- ☆65Updated 4 years ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆139Updated last week
- A python library for calculating materials properties from the PES☆125Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆221Updated this week
- Atomic interaction potentials based on artificial neural networks☆124Updated last week
- Heavyweight plotting tools for ab initio calculations☆234Updated 6 months ago
- Public repo for Materials API documentation☆143Updated 3 years ago
- Statistical Mechanics on Lattices☆89Updated last week
- Python package to aid materials design and informatics☆127Updated last week
- Python Cp2k interface☆99Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆200Updated last week