Force-field-enhanced Neural Networks optimized library
☆88Jun 29, 2026Updated this week
Alternatives and similar repositories for FeNNol
Users that are interested in FeNNol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆223Apr 17, 2026Updated 2 months ago
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆101Jun 6, 2026Updated 3 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jun 20, 2026Updated last week
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 months 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.
- ☆22May 7, 2025Updated last year
- ☆24Nov 1, 2023Updated 2 years ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆20Dec 4, 2025Updated 7 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆51Jun 26, 2026Updated last week
- Poltype 2: Automated Parameterization for AMOEBA☆51Jun 3, 2026Updated last month
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Computing representations for atomistic machine learning☆82Jun 25, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Torch-native, batchable, atomistic simulations.☆472Jun 17, 2026Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆126May 7, 2026Updated last month
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated last month
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆72Feb 10, 2026Updated 4 months ago
- ☆12May 10, 2024Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆117Jun 24, 2026Updated last week
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago
- Equivariant machine learning interatomic potentials in JAX.☆103Apr 25, 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.
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 8 months ago
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆165Jun 24, 2026Updated last week
- scalable molecular simulation☆142Apr 28, 2026Updated 2 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆253Updated this week
- jax library for E3 Equivariant Neural Networks☆230Apr 1, 2026Updated 3 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- Steerable E(3) GNN in jax☆24Oct 1, 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.
- ☆13Apr 11, 2019Updated 7 years ago
- Chemical intuition for surface science in a package.☆61May 8, 2026Updated last month
- A collection of Neural Network Models for chemistry☆197Apr 9, 2026Updated 2 months ago
- [ICLR 2024] Official Implementation of Long-Short-Range Message-Passing☆19Sep 7, 2025Updated 9 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆97May 3, 2026Updated 2 months ago
- Code for automated fitting of machine learned interatomic potentials.☆152Jun 19, 2026Updated 2 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆62May 11, 2026Updated last month