libAtoms / QUIPLinks
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
☆364Updated last month
Alternatives and similar repositories for QUIP
Users that are interested in QUIP are comparing it to the libraries listed below
Sorting:
- i-PI: a universal force engine☆263Updated last week
- n2p2 - A Neural Network Potential Package☆235Updated 3 months ago
- A Python package for manipulating atomistic data of software in computational science☆212Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆327Updated 3 weeks ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆255Updated 11 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆187Updated 3 weeks ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆167Updated 3 weeks ago
- C library for finding and handling crystal symmetries☆320Updated last week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆290Updated 3 months ago
- A code to generate atomic structure with symmetry☆316Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆437Updated 6 months ago
- atomate2 is a library of computational materials science workflows☆223Updated last week
- DFTB+ general package for performing fast atomistic simulations☆370Updated this week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆254Updated 3 weeks ago
- Tool to build force field input files for molecular simulation☆170Updated 4 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆415Updated 3 weeks ago
- Phonon code☆399Updated this week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆347Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- Solvation model for the plane wave DFT code VASP.☆153Updated 11 months ago
- Heavyweight plotting tools for ab initio calculations☆225Updated last month
- Ab initio simulator for thermal transport and lattice anharmonicity☆170Updated 2 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆191Updated last week
- Packmol - Initial configurations for molecular dynamics simulations☆276Updated last week
- LAMMPS tutorials for both beginners and advanced users☆115Updated this week
- Materials science with Python at the atomic-scale☆210Updated this week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆165Updated 2 weeks ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆153Updated 2 years ago
- A Python library for electronic structure pre/post-processing☆183Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆313Updated 2 months ago