The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
☆382Mar 1, 2026Updated 2 weeks ago
Alternatives and similar repositories for dpgen
Users that are interested in dpgen are comparing it to the libraries listed below
Sorting:
- A Python package for manipulating atomistic data of software in computational science☆245Updated this week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,895Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆118Apr 28, 2025Updated 10 months ago
- 2nd generation of the Deep Potential GENerator☆40Mar 11, 2026Updated last week
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆189Jan 15, 2026Updated 2 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆882Mar 4, 2026Updated 2 weeks ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆347Feb 6, 2026Updated last month
- DeePMD-kit plugin for various graph neural network models☆53Mar 9, 2026Updated last week
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Mar 9, 2026Updated last week
- Reinforced dynamics☆52Mar 31, 2025Updated 11 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆110Feb 22, 2022Updated 4 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆386Jan 30, 2026Updated last month
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆463Sep 27, 2025Updated 5 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆252Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆153Jun 27, 2024Updated last year
- Atomic interaction potentials based on artificial neural networks☆126Dec 18, 2025Updated 3 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,108Updated this week
- XMU Chenglab Wiki☆100Jul 7, 2025Updated 8 months ago
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 2 months ago
- Tutorials for DeepModeling projects.☆16Mar 11, 2026Updated last week
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆88Feb 11, 2026Updated last month
- cp2k postprocessing tools☆76Feb 21, 2026Updated last month
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆449Mar 2, 2026Updated 2 weeks ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Feb 25, 2026Updated 3 weeks ago
- Graphics Processing Units Molecular Dynamics☆739Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Oct 17, 2025Updated 5 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆912Updated this week
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Dec 14, 2021Updated 4 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- n2p2 - A Neural Network Potential Package☆241Mar 17, 2025Updated last year
- Quantum chemistry and solid state physics software package☆1,079Updated this week
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆540Mar 4, 2026Updated 2 weeks ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆193Feb 5, 2026Updated last month
- i-PI: a universal force engine☆289Updated this week
- Computing representations for atomistic machine learning☆79Updated this week
- MCMC-based algorithm for sampling surface reconstructions☆40Mar 1, 2026Updated 2 weeks ago