Force-field-enhanced Neural Networks optimized library
☆87May 7, 2026Updated 2 weeks ago
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☆215Apr 17, 2026Updated last month
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆100Jan 26, 2026Updated 3 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 5 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 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.
- ☆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".☆18Dec 4, 2025Updated 5 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆78Apr 21, 2026Updated last month
- Poltype 2: Automated Parameterization for AMOEBA☆52May 13, 2026Updated last week
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Computing representations for atomistic machine learning☆81May 18, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 7 months 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.
- Torch-native, batchable, atomistic simulations.☆462Updated this week
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated 2 weeks ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆38Mar 19, 2026Updated 2 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆71Feb 10, 2026Updated 3 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…☆114Updated this week
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 2 months ago
- Equivariant machine learning interatomic potentials in JAX.☆101Apr 25, 2026Updated 3 weeks ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 months ago
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆153Mar 28, 2026Updated last month
- scalable molecular simulation☆141Apr 28, 2026Updated 3 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆247May 11, 2026Updated 2 weeks ago
- jax library for E3 Equivariant Neural Networks☆231Apr 1, 2026Updated last month
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated last month
- Steerable E(3) GNN in jax☆24Oct 1, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆13Apr 11, 2019Updated 7 years ago
- Chemical intuition for surface science in a package.☆61May 8, 2026Updated 2 weeks ago
- A collection of Neural Network Models for chemistry☆193Apr 9, 2026Updated last month
- [ICLR 2024] Official Implementation of Long-Short-Range Message-Passing☆19Sep 7, 2025Updated 8 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆94May 3, 2026Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆147May 14, 2026Updated last week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆62May 11, 2026Updated last week