python library for atomistic machine learning
☆98Aug 22, 2026Updated last week
Alternatives and similar repositories for hippynn
Users that are interested in hippynn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An open-source active learning framework for training machine-learned interatomic potentials☆46Aug 27, 2026Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆85Updated this week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- a python library for cheminformatics and machine learning☆17Apr 27, 2026Updated 4 months ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 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.
- The architector python package - for 3D metal complex design. C22085☆101Feb 14, 2026Updated 6 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆23Jun 6, 2024Updated 2 years ago
- Julia library to visualize molecules and other chemical structures☆22Jul 15, 2025Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 9 months ago
- Tools to interface ChIMES with various external codes.☆26Jun 30, 2026Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 2 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆106Updated this week
- The Basic Matrix Library (bml)☆45Aug 5, 2025Updated last year
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆159Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A collection of Neural Network Models for chemistry☆202Apr 9, 2026Updated 4 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Aug 25, 2026Updated last week
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆231Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆66Apr 1, 2026Updated 5 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- ☆13Jul 25, 2025Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆189Oct 17, 2025Updated 10 months ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 2 months ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years 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.
- Compute neighbor lists for atomistic systems☆85Updated this week
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ☆71Jul 9, 2026Updated last month
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 7 months ago
- A python library for calculating materials properties from the PES☆150Updated this week
- pyiron - an integrated development environment (IDE) for computational materials science.☆462Oct 13, 2025Updated 10 months ago
- An inversion-of-control framework for developing modular scientific software.☆13Aug 6, 2026Updated 3 weeks ago
- The future of Packmol☆43Aug 28, 2026Updated last week
- ☆11Aug 29, 2022Updated 4 years 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.
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆84Sep 23, 2024Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆176Updated this week
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 2 months ago
- python workflow toolkit☆43Aug 22, 2026Updated last week
- Light-weight tight-binding framework☆220Updated this week
- CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.☆33Jun 9, 2026Updated 2 months ago
- A collection of QM data for training potential functions☆203Feb 25, 2026Updated 6 months ago