Force-field-enhanced Neural Networks optimized library
☆88Jun 29, 2026Updated 3 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:
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 7 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆227Apr 17, 2026Updated 3 months ago
- ☆22May 7, 2025Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆73Jun 30, 2026Updated 3 weeks ago
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆102Jun 6, 2026Updated last month
- 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.
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆20May 16, 2026Updated 2 months ago
- ☆16Apr 22, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated last week
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆20Dec 4, 2025Updated 7 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆84Sep 23, 2025Updated 10 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆55Jul 5, 2026Updated 2 weeks ago
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated 2 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆75Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Computing representations for atomistic machine learning☆82Updated this week
- A package for all physics based/related models☆55Sep 12, 2024Updated last year
- ☆25Nov 1, 2023Updated 2 years ago
- ☆19Apr 13, 2026Updated 3 months ago
- ORB forcefield models from Orbital Materials☆606Jul 9, 2026Updated 2 weeks ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆27Apr 17, 2025Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆105Apr 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.
- Torch-native, batchable, atomistic simulations.☆478Updated this week
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- byteff source code☆86Feb 26, 2025Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆51Jun 3, 2026Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆125Updated this week
- Input files for ASE-MC manuscript☆33Jul 13, 2026Updated last week
- ☆24Jul 16, 2026Updated last week
- 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.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- scalable molecular simulation☆142Apr 28, 2026Updated 2 months ago
- Molecular dynamics simulations with an LLM agent☆244Jan 9, 2026Updated 6 months ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago