i-PI: a universal force engine
☆322Nov 4, 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:
- DFTB+ general package for performing fast atomistic simulations☆441Oct 29, 2026Updated last week
- Interactive tutorials for the PIMD Massive Open Online Course☆25Aug 2, 2023Updated 3 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆404Aug 22, 2026Updated 2 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆84Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 3 months ago
- 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.
- An open-source Python package for creating fast and accurate interatomic potentials.☆365Sep 28, 2026Updated last month
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆232Oct 28, 2026Updated last week
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,404Oct 28, 2026Updated last week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆972Oct 19, 2026Updated 2 weeks ago
- Development version of plumed 2☆525Updated this week
- A code to generate atomic structure with symmetry☆394Oct 26, 2026Updated last week
- An interactive structure/property explorer for materials and molecules☆185Updated this week
- Quantum chemistry and solid state physics software package☆1,238Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆142May 3, 2026Updated 6 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 4 months ago
- A Python library and command line interface for automated free energy calculations☆95Oct 11, 2026Updated 3 weeks ago
- A simulation package of phonon-phonon interaction related properties☆171Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆55Updated this week
- ☆22Jun 15, 2021Updated 5 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆110Updated this week
- UF3: a python library for generating ultra-fast interatomic potentials☆74Oct 23, 2026Updated last week
- Phonon code☆505Updated 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.
- Phonon anharmonicity analysis from molecular dynamics☆143Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆212Oct 30, 2026Updated last week
- Graphics Processing Units Molecular Dynamics☆862Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆944Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆302Updated this week
- Compute neighbor lists for atomistic systems☆89Oct 22, 2026Updated 2 weeks ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,078Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆127Oct 29, 2026Updated last week
- ☆115Updated 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.
- Efficient And Fully Differentiable Extended Tight-Binding☆148Updated this week
- Library first implementation of the D3 dispersion correction☆89Oct 28, 2026Updated last week
- Packmol - Initial configurations for molecular dynamics simulations☆384May 27, 2026Updated 5 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆68Apr 1, 2026Updated 7 months ago
- n2p2 - A Neural Network Potential Package☆244Updated this week
- Particle-mesh based calculations of long-range interactions in JAX☆32Updated this week
- jobflow is a library for writing computational workflows.☆129Updated this week