A collection of Neural Network Models for chemistry
☆192Apr 9, 2026Updated last month
Alternatives and similar repositories for Neural-Network-Models-for-Chemistry
Users that are interested in Neural-Network-Models-for-Chemistry 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 ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆682May 9, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,183May 10, 2026Updated last week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆158Mar 25, 2026Updated last month
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated last week
- A plugin to use Nvidia GPU in PySCF package☆303Updated this week
- 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.
- AI-enhanced computational chemistry☆143Mar 9, 2026Updated 2 months ago
- ORB forcefield models from Orbital Materials☆578May 7, 2026Updated last week
- Light-weight tight-binding framework☆200May 10, 2026Updated last week
- A software for automating materials science computations☆37Apr 20, 2026Updated 3 weeks ago
- Force-field-enhanced Neural Networks optimized library☆87May 7, 2026Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆80Updated this week
- python library for atomistic machine learning☆98Mar 4, 2026Updated 2 months ago
- ☆46Oct 5, 2024Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- SchNetPack - Deep Neural Networks for Atomistic Systems☆919May 12, 2026Updated last week
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆151Mar 28, 2026Updated last month
- ML potentials via transfer learning☆26May 12, 2026Updated last week
- A python library for calculating materials properties from the PES☆141Updated this week
- an automatic reaction network generator for reactive molecular dynamics simulation☆98May 12, 2026Updated last week
- Training neural network potentials☆476Mar 31, 2026Updated last month
- Tools for machine learnt interatomic potentials☆46Apr 27, 2026Updated 3 weeks ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆910May 12, 2026Updated last week
- 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.
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- The architector python package - for 3D metal complex design. C22085☆87Feb 14, 2026Updated 3 months ago
- Equivariant machine learning interatomic potentials in JAX.☆100Apr 25, 2026Updated 3 weeks ago
- eXtended Equivairant Graph Neural Network☆15Jul 23, 2025Updated 9 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆33May 4, 2026Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆247May 11, 2026Updated last week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆142Apr 15, 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.
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 2 months ago
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 5 months ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆395May 12, 2026Updated last week
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- FAIR Chemistry's library of machine learning methods for chemistry☆2,101Updated this week
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆72Nov 2, 2024Updated last year
- ☆11Sep 16, 2024Updated last year