i-PI: a universal force engine
☆303Jun 12, 2026Updated this week
Alternatives and similar repositories for i-pi
Users that are interested in i-pi are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Interactive tutorials for the PIMD Massive Open Online Course☆24Aug 2, 2023Updated 2 years ago
- Computing representations for atomistic machine learning☆82Jun 2, 2026Updated last week
- DFTB+ general package for performing fast atomistic simulations☆430Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆396May 12, 2026Updated last month
- ☆22Jun 15, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Particle-mesh based calculations of long-range interactions in PyTorch☆80Jun 5, 2026Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆358Feb 6, 2026Updated 4 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆49May 29, 2026Updated 2 weeks ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆921Updated this week
- Development version of plumed 2☆500Updated this week
- An interactive structure/property explorer for materials and molecules☆178Updated this week
- A code to generate atomic structure with symmetry☆376Updated this week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,962Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆928Updated this week
- 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.
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- scalable molecular simulation☆142Apr 28, 2026Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,234Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆101Updated this week
- n2p2 - A Neural Network Potential Package☆244Mar 17, 2025Updated last year
- Quantum chemistry and solid state physics software package☆1,137Updated this week
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆486May 29, 2026Updated 2 weeks ago
- Universal interatomic potentials for advanced materials modeling☆213Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆131May 25, 2026Updated 3 weeks 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.
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆265Updated this week
- A simulation package of phonon-phonon interaction related properties☆164Updated this week
- train and use graph-based ML models of potential energy surfaces☆124May 7, 2026Updated last month
- Ab initio simulator for thermal transport and lattice anharmonicity☆195Updated this week
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆167Jun 13, 2025Updated last year
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆196Apr 7, 2026Updated 2 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated last month
- A python library for calculating materials properties from the PES☆143Jun 8, 2026Updated last week
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆467Apr 18, 2026Updated last month
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆220Updated this week
- Python module for quantum chemistry☆1,602Updated this week
- Many-body dispersion library☆61Jun 4, 2026Updated last week
- ☆111Jun 5, 2026Updated last week
- MACE foundation models (MP, OMAT, mh-1)☆266May 3, 2026Updated last month
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆15Jun 29, 2018Updated 7 years ago