python library for atomistic machine learning
☆94Mar 4, 2026Updated last month
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:
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Mar 21, 2026Updated 3 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆79Mar 17, 2026Updated 3 weeks ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- a python library for cheminformatics and machine learning☆17Feb 2, 2026Updated 2 months ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- 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.
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆100Mar 11, 2026Updated last month
- The architector python package - for 3D metal complex design. C22085☆84Feb 14, 2026Updated 2 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated 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…☆24Nov 6, 2025Updated 5 months ago
- Julia library to visualize molecules and other chemical structures☆21Jul 15, 2025Updated 9 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated 2 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Updated this week
- A collection of Neural Network Models for chemistry☆187Apr 9, 2026Updated last week
- Tools to interface ChIMES with various external codes.☆25Mar 31, 2026Updated 2 weeks 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.
- OMNI-P2x: A universal neural network potential for excited states☆13Mar 19, 2026Updated 3 weeks ago
- ☆13Jul 25, 2025Updated 8 months ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 2 months ago
- A python library for calculating materials properties from the PES☆137Updated this week
- Up-scale python functions for high-performance computing (HPC)☆72Updated this week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆78Sep 23, 2024Updated last year
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆144Mar 28, 2026Updated 2 weeks ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆184Oct 17, 2025Updated 5 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- High level API for using machine learning models in OpenMM simulations☆157Mar 25, 2026Updated 3 weeks ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systems☆74Updated this week
- A Python library for constructing polymer topologies and coordinates☆19Sep 23, 2025Updated 6 months ago
- python workflow toolkit☆43Dec 23, 2025Updated 3 months ago
- ☆17Sep 16, 2025Updated 7 months ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ☆66Dec 10, 2025Updated 4 months ago
- The Senseiver: attention-based global field reconstruction from sparse observations☆30Nov 21, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- The future of Packmol☆41Mar 4, 2026Updated last month
- pyiron - an integrated development environment (IDE) for computational materials science.☆443Oct 13, 2025Updated 6 months ago
- ☆11Aug 29, 2022Updated 3 years ago
- An inversion-of-control framework for developing modular scientific software.☆14Feb 2, 2026Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆101Jan 28, 2026Updated 2 months ago
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago