Code for training PhysNet models
☆116Oct 16, 2022Updated 3 years ago
Alternatives and similar repositories for PhysNet
Users that are interested in PhysNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆87May 6, 2022Updated 4 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆167Jun 13, 2025Updated 11 months ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆356Oct 3, 2023Updated 2 years ago
- SchNet - a deep learning architecture for quantum chemistry☆293Sep 4, 2018Updated 7 years ago
- ☆26Oct 26, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- SchNetPack - Deep Neural Networks for Atomistic Systems☆919May 12, 2026Updated last week
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- n2p2 - A Neural Network Potential Package☆243Mar 17, 2025Updated last year
- NequIP is a code for building E(3)-equivariant interatomic potentials☆910May 12, 2026Updated last week
- G-SchNet - a generative model for 3d molecular structures☆146Mar 24, 2023Updated 3 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 3 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆543Updated this week
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Apr 26, 2023Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 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.
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 4 years ago
- Tensorflow implementation of message passing neural networks for molecules and materials☆12Mar 9, 2020Updated 6 years ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆76Jan 19, 2026Updated 4 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆78May 23, 2025Updated 11 months ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,927May 14, 2026Updated last week
- Deep learning for molecules quantum chemistry properties prediction☆40Apr 14, 2021Updated 5 years ago
- Tensorflow + Molecules = TensorMol☆276Feb 11, 2021Updated 5 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆71Sep 17, 2019Updated 6 years ago
- Neural Network Force Field based on PyTorch☆290Feb 10, 2026Updated 3 months ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆18Dec 28, 2023Updated 2 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆25May 11, 2026Updated last week
- i-PI: a universal force engine☆298May 13, 2026Updated last week
- A modular framework for neural networks with Euclidean symmetry☆1,252Feb 13, 2026Updated 3 months ago
- ☆29Aug 14, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆103Mar 11, 2026Updated 2 months ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated last month
- Semiempirical Extended Tight-Binding Program Package☆793Updated this week
- Converts an xyz file to an RDKit mol object☆300Jan 22, 2025Updated last year
- mirrored from https://gitlab.com/ccp5/dl-poly/☆13Updated this week
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆17Jul 3, 2025Updated 10 months ago