dataset augmentation for atomistic machine learning
☆23Nov 21, 2025Updated 6 months ago
Alternatives and similar repositories for augment-atoms
Users that are interested in augment-atoms are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 8 months ago
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated 3 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆28May 11, 2026Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 6 months 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.
- Phonons from ML force fields☆24Mar 22, 2026Updated 2 months ago
- ☆12Apr 14, 2026Updated last month
- Pythonic electronic structure theory.☆23Updated this week
- Computing representations for atomistic machine learning☆81May 18, 2026Updated last week
- Compute neighbor lists for atomistic systems☆80May 22, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆92Apr 30, 2026Updated 3 weeks ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23Updated this week
- A python library for calculating materials properties from the PES☆142Updated this week
- ☆79Dec 15, 2025Updated 5 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 9 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- ☆20May 7, 2024Updated 2 years ago
- ☆25Aug 20, 2025Updated 9 months ago
- ML potentials via transfer learning☆27May 22, 2026Updated last week
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆20May 14, 2026Updated 2 weeks ago
- Standard input/output package for AtomsBase-compatible structures☆22Apr 20, 2026Updated last month
- ☆51May 21, 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.
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆75Apr 5, 2026Updated last month
- MACE_Osaka24 models☆27Apr 15, 2026Updated last month
- Tools for machine learnt interatomic potentials☆46Apr 27, 2026Updated last month
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆38Mar 19, 2026Updated 2 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆37Nov 7, 2025Updated 6 months ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 4 months ago
- fastsolv python package, website, and paper code☆46Aug 27, 2025Updated 9 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.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆103Jan 28, 2026Updated 4 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29May 21, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 9 months ago
- Create atomistic structures with ASE, rdkit and packmol☆26May 19, 2026Updated last week
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Apr 30, 2026Updated 3 weeks ago
- ☆40May 8, 2026Updated 3 weeks ago