materialsproject / atomate2Links
atomate2 is a library of computational materials science workflows
☆258Updated this week
Alternatives and similar repositories for atomate2
Users that are interested in atomate2 are comparing it to the libraries listed below
Sorting:
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆223Updated this week
- Heavyweight plotting tools for ab initio calculations☆235Updated 7 months ago
- A toolkit for visualizations in materials informatics.☆285Updated last month
- New API client for the Materials Project☆151Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆174Updated 3 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated last week
- A code to generate atomic structure with symmetry☆346Updated this week
- Electronic transport properties from first-principles calculations☆157Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆110Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆202Updated last week
- i-PI: a universal force engine☆281Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆178Updated last month
- Automatic generation of crystal structure descriptions.☆125Updated last week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Updated last year
- Solvation model for the plane wave DFT code VASP.☆167Updated 2 months ago
- A simple, robust and flexible just-in-time job management framework in Python.☆169Updated last week
- n2p2 - A Neural Network Potential Package☆240Updated 8 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆144Updated 2 months ago
- A Python library for electronic structure pre/post-processing☆195Updated 2 weeks ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆143Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆204Updated 2 weeks ago
- Anharmonic Lattice Dynamics☆164Updated last week
- A python library for calculating materials properties from the PES☆125Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated 3 weeks ago
- Tool to build force field input files for molecular simulation☆184Updated 9 months ago
- Statistical Mechanics on Lattices☆90Updated last week
- New ASE compliant Python interface to VASP☆135Updated 3 years ago
- Python package to aid materials design and informatics☆128Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆345Updated last month