Training Neural Network potentials through customizable routines in JAX.
☆74Oct 23, 2026Updated last week
Alternatives and similar repositories for chemtrain
Users that are interested in chemtrain are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Feb 17, 2025Updated last year
- chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations☆11Jan 15, 2026Updated 9 months ago
- OpenMM plugin for running JAX force fields through JaxForce☆16Aug 10, 2026Updated 2 months ago
- jax/flax training infrastructure☆16Oct 2, 2026Updated 3 weeks ago
- Fast, hackable neural-network force fields and molecular dynamics in JAX.☆47Updated this 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.
- Particle-mesh based calculations of long-range interactions in JAX☆32Oct 20, 2026Updated last week
- Compute neighbor lists for atomistic systems☆88Oct 22, 2026Updated last week
- Public releases of the msmJAX fast electrostatics code☆13Mar 26, 2026Updated 7 months ago
- ☆22Oct 13, 2026Updated 2 weeks ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 4 months ago
- ☆14Updated this week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆113Aug 10, 2026Updated 2 months ago
- Universal PET models in JAX☆12Updated this 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.
- ☆61Updated this week
- ☆141May 3, 2026Updated 5 months ago
- Custom trained GRACE-OFFF models☆12Jun 2, 2026Updated 4 months ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- ☆63Sep 16, 2026Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 2 months ago
- Force-field-enhanced Neural Networks optimized library☆90Jun 29, 2026Updated 4 months ago
- Tools for machine learnt interatomic potentials☆51Updated this week
- Reversible molecular simulation☆14May 28, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆22May 7, 2025Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated 2 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆110Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated 3 weeks ago
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆237Apr 17, 2026Updated 6 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆58Sep 23, 2026Updated last month
- jax library for E3 Equivariant Neural Networks☆235Apr 1, 2026Updated 6 months ago
- 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.
- Save pytrees efficiently in hdf5 files.☆15Updated this week
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆80Apr 5, 2026Updated 6 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆37Oct 8, 2026Updated 3 weeks ago
- ☆22Jul 3, 2026Updated 3 months ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆32Aug 13, 2026Updated 2 months ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week