Tomoki-YAMASHITA / CrySPYLinks
CrySPY is a crystal structure prediction tool written in Python.
☆144Updated 2 months ago
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 last week
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- MACE foundation models (MP, OMAT, Matpes)☆170Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated 3 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆110Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆125Updated last week
- Derivative structure enumeration library☆80Updated last year
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆223Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆61Updated 5 months ago
- Atomistic simulation hands on tutorial on Matlantis☆62Updated 3 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆201Updated last week
- A... M... L...☆53Updated 3 years ago
- ☆111Updated 3 years ago
- Python package to aid materials design and informatics☆127Updated 3 weeks ago
- ☆100Updated last year
- ☆62Updated 11 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆76Updated 2 weeks ago
- Generating Deep Potential with Python☆70Updated last week
- Examples demonstrating how to reproduce the results in the paper.☆65Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆143Updated last month
- Atomic interaction potentials based on artificial neural networks☆126Updated 3 weeks ago
- atomate2 is a library of computational materials science workflows☆255Updated this week
- ☆110Updated 3 months ago
- Anharmonic Lattice Dynamics☆163Updated last week
- Public repo for Materials API documentation☆143Updated 3 years ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago