A deep learning package for many-body potential energy representation and molecular dynamics
☆2,054Oct 9, 2026Updated this week
Alternatives and similar repositories for deepmd-kit
Users that are interested in deepmd-kit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆400Sep 17, 2026Updated 3 weeks ago
- A Python package for manipulating atomistic data of software in computational science☆254Sep 28, 2026Updated last week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆969Sep 30, 2026Updated last week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆942Updated this week
- Public development project of the LAMMPS MD software package☆3,090Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Quantum chemistry and solid state physics software package☆1,216Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆719Apr 21, 2026Updated 5 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆362Sep 28, 2026Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆403Aug 22, 2026Updated last month
- Graphics Processing Units Molecular Dynamics☆847Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,383Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆474Apr 18, 2026Updated 5 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- i-PI: a universal force engine☆319Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- n2p2 - A Neural Network Potential Package☆244Mar 17, 2025Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆294Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆190Oct 17, 2025Updated 11 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆412Sep 15, 2026Updated 3 weeks ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,660Updated this week
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆563Sep 6, 2026Updated last month
- Atomic interaction potentials based on artificial neural networks☆129Sep 25, 2026Updated 2 weeks ago
- Python module for quantum chemistry☆1,690Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- 2nd generation of the Deep Potential GENerator☆43Sep 21, 2026Updated 2 weeks ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated 2 months ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,988Updated this week
- Development version of plumed 2☆520Updated this week
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,464Aug 18, 2026Updated last month
- An open library for the analysis of molecular dynamics trajectories☆738Updated this week
- FAIR Chemistry's library of machine learning methods for chemistry☆2,284Updated this week
- Graph deep learning library for materials☆578Sep 30, 2026Updated last week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆208Sep 15, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆503May 29, 2026Updated 4 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,993Updated this week
- Training neural network potentials☆484Oct 2, 2026Updated last week
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆169Jun 13, 2025Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- Sample codes for my book on molecular dynamics simulation☆296Jan 26, 2026Updated 8 months ago