pytorch implementation of dftd2 & dftd3 (not actively maintained)
☆103Mar 11, 2026Updated last month
Alternatives and similar repositories for torch-dftd
Users that are interested in torch-dftd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆102Jan 28, 2026Updated 3 months ago
- Compute neighbor lists for atomistic systems☆79Apr 24, 2026Updated last week
- ML potentials via transfer learning☆26Apr 16, 2026Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆145Apr 23, 2026Updated last week
- python workflow toolkit☆43Dec 23, 2025Updated 4 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- A python library for calculating materials properties from the PES☆140Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆49Apr 27, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Updated this week
- ORB forcefield models from Orbital Materials☆571Mar 18, 2026Updated last month
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 5 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated last month
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆380Feb 19, 2026Updated 2 months ago
- 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.
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆257Updated this week
- Create atomistic structures with ASE, rdkit and packmol☆25Apr 27, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆90Mar 6, 2026Updated last month
- Torch-native, batchable, atomistic simulations.☆454Apr 25, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆84Apr 15, 2026Updated 2 weeks ago
- MACE foundation models (MP, OMAT, mh-1)☆242Apr 14, 2026Updated 2 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Tools for machine learnt interatomic potentials☆44Apr 27, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆243Apr 19, 2026Updated 2 weeks ago
- Tools for geometric learning☆12Sep 26, 2025Updated 7 months ago
- ☆20Jan 22, 2022Updated 4 years ago
- Equivariant machine learning interatomic potentials in JAX.☆99Apr 25, 2026Updated last week
- ☆42Apr 28, 2026Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆129Apr 27, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,160Apr 6, 2026Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Apr 15, 2026Updated 2 weeks ago
- 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.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- MACE-OFF23 models☆65Jan 29, 2025Updated last year
- NequIP is a code for building E(3)-equivariant interatomic potentials☆900Apr 21, 2026Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆352Feb 6, 2026Updated 2 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 3 months ago
- ☆109Feb 23, 2026Updated 2 months ago
- python library for atomistic machine learning☆96Mar 4, 2026Updated 2 months ago