mir-group / flareLinks
An open-source Python package for creating fast and accurate interatomic potentials.
☆340Updated 3 months ago
Alternatives and similar repositories for flare
Users that are interested in flare are comparing it to the libraries listed below
Sorting:
- n2p2 - A Neural Network Potential Package☆240Updated 8 months ago
- i-PI: a universal force engine☆281Updated 3 weeks ago
- A code to generate atomic structure with symmetry☆346Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆453Updated 2 months ago
- atomate2 is a library of computational materials science workflows☆258Updated this week
- A Python package for manipulating atomistic data of software in computational science☆237Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆345Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆442Updated last week
- Software for generating machine-learning interatomic potentials for LAMMPS☆178Updated last month
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆376Updated last month
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆303Updated 3 weeks ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆371Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆223Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆204Updated 2 weeks ago
- MACE foundation models (MP, OMAT, Matpes)☆174Updated 3 weeks ago
- Graph deep learning library for materials☆482Updated this week
- Tool to build force field input files for molecular simulation☆184Updated 9 months ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆271Updated last week
- A toolkit for visualizations in materials informatics.☆285Updated last month
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated last week
- Deep neural networks for density functional theory Hamiltonian.☆305Updated last year
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆588Updated this week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆445Updated 2 weeks ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆143Updated last month
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆289Updated 3 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆306Updated 8 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆283Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆202Updated last week
- CrySPY is a crystal structure prediction tool written in Python.☆144Updated 2 months ago