python library for atomistic machine learning
☆98Nov 2, 2026Updated this 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☆47Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Updated this week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 2 years ago
- a python library for cheminformatics and machine learning☆17Apr 27, 2026Updated 6 months ago
- Universal PET models in JAX☆12Oct 29, 2026Updated last 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.
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆118Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆68Apr 1, 2026Updated 7 months ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆22Dec 4, 2025Updated 11 months ago
- The architector python package - for 3D metal complex design. C22085☆102Feb 14, 2026Updated 8 months ago
- ☆17Apr 22, 2025Updated last year
- Many-body dispersion library☆13Sep 16, 2026Updated last month
- High-performance operations for neural network potentials☆101Jun 9, 2026Updated 4 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ☆82Dec 15, 2025Updated 10 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆189Oct 17, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Oct 16, 2026Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆188Sep 2, 2026Updated 2 months ago
- ML potentials via transfer learning☆31Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 4 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆109Oct 21, 2026Updated 2 weeks 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.
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆84Updated this week
- Compute neighbor lists for atomistic systems☆89Oct 22, 2026Updated 2 weeks ago
- Code for the paper "Algorithmic differentiation for plane-wave DFT"☆11Mar 4, 2026Updated 8 months ago
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆251Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 3 weeks ago
- Julia library to visualize molecules and other chemical structures☆22Jul 15, 2025Updated last year
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- OpenMM plugin for running JAX force fields through JaxForce☆16Aug 10, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A collection of QM data for training potential functions☆208Feb 25, 2026Updated 8 months ago
- neighbour list for particle simulations based on matscipy☆13Jun 13, 2026Updated 4 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆944Updated this week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆23Jun 6, 2024Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 3 months ago
- ☆22Oct 13, 2026Updated 3 weeks ago
- 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 last year