Force-field-enhanced Neural Networks optimized library
☆89Jun 29, 2026Updated 2 months 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☆22Dec 17, 2025Updated 9 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆233Apr 17, 2026Updated 5 months ago
- ☆22May 7, 2025Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆103Jun 6, 2026Updated 3 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.
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆21May 16, 2026Updated 4 months ago
- ☆17Apr 22, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- train and use graph-based ML models of potential energy surfaces☆131Sep 15, 2026Updated last week
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 9 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆91Sep 23, 2025Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆57Sep 9, 2026Updated 2 weeks ago
- MESS: Modern Electronic Structure Simulations☆44May 9, 2026Updated 4 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆79Updated this week
- 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.
- A collection of QM data for training potential functions☆204Feb 25, 2026Updated 6 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☆83Jul 22, 2026Updated 2 months ago
- A package for all physics based/related models☆54Sep 12, 2024Updated 2 years ago
- ☆25Nov 1, 2023Updated 2 years ago
- ☆19Apr 13, 2026Updated 5 months ago
- ORB forcefield models from Orbital Materials☆616Sep 8, 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.☆113Aug 10, 2026Updated last month
- 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.
- Torch-native, batchable, atomistic simulations.☆495Updated 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 5 months ago
- byteff source code☆88Feb 26, 2025Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆50Aug 25, 2026Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆180Sep 2, 2026Updated 2 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆129Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 2 months ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated last month
- ☆28Sep 16, 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.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- scalable molecular simulation☆143Apr 28, 2026Updated 4 months ago
- Molecular dynamics simulations with an LLM agent☆247Jan 9, 2026Updated 8 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 3 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 11 months ago