mir-group / flare
An open-source Python package for creating fast and accurate interatomic potentials.
☆312Updated last month
Alternatives and similar repositories for flare:
Users that are interested in flare are comparing it to the libraries listed below
- n2p2 - A Neural Network Potential Package☆234Updated this week
- A code to generate atomic structure with symmetry☆301Updated this week
- i-PI: a universal force engine☆250Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆144Updated 8 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆422Updated 3 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆358Updated 5 months ago
- Graph deep learning library for materials☆320Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆402Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆291Updated 2 months ago
- A Python package for manipulating atomistic data of software in computational science☆207Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆644Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆164Updated 2 months ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆454Updated last week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆693Updated last month
- atomate2 is a library of computational materials science workflows☆197Updated this week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆240Updated 8 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆156Updated this week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆326Updated this week
- Neural Network Force Field based on PyTorch☆267Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆168Updated last week
- Combining Psi4 and Numpy for education and development.☆359Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆174Updated this week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆376Updated 4 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePj…☆259Updated last month
- molSimplify code☆183Updated this week
- Tool to build force field input files for molecular simulation☆165Updated last month
- A repository for quantum chemistry basis sets☆167Updated 3 weeks ago
- DFTB+ general package for performing fast atomistic simulations☆351Updated this week
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆171Updated 5 months ago