MaterSim / PyXtalLinks
A code to generate atomic structure with symmetry
☆356Updated this week
Alternatives and similar repositories for PyXtal
Users that are interested in PyXtal are comparing it to the libraries listed below
Sorting:
- i-PI: a universal force engine☆285Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆341Updated last week
- n2p2 - A Neural Network Potential Package☆241Updated 10 months ago
- atomate2 is a library of computational materials science workflows☆277Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆234Updated this week
- MACE foundation models (MP, OMAT, mh-1)☆197Updated 2 months ago
- A toolkit for visualizations in materials informatics.☆297Updated 3 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆457Updated 4 months ago
- Heavyweight plotting tools for ab initio calculations☆241Updated 8 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆362Updated 3 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆446Updated this week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆274Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Updated 3 months ago
- A Python package for manipulating atomistic data of software in computational science☆243Updated last week
- CrySPY is a crystal structure prediction tool written in Python.☆145Updated 4 months ago
- Deep neural networks for density functional theory Hamiltonian.☆319Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆158Updated last week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆133Updated last month
- Tool to build force field input files for molecular simulation☆186Updated 3 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆217Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆380Updated last week
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆190Updated this week
- New API client for the Materials Project☆158Updated this week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Updated last year
- Materials science with Python at the atomic-scale☆229Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆185Updated 2 weeks ago
- Anharmonic Lattice Dynamics☆170Updated last week
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆163Updated 2 years ago
- New ASE compliant Python interface to VASP☆144Updated this week