dataset augmentation for atomistic machine learning
☆24Nov 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 9 months ago
- train and use graph-based ML models of potential energy surfaces☆124May 7, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 6 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated 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.
- Phonons from ML force fields☆25Mar 22, 2026Updated 2 months ago
- ☆12Jun 8, 2026Updated last week
- Pythonic electronic structure theory.☆23Jun 10, 2026Updated last week
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆28Jun 9, 2026Updated last week
- Computing representations for atomistic machine learning☆82Jun 2, 2026Updated 2 weeks ago
- Compute neighbor lists for atomistic systems☆82Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆96Jun 5, 2026Updated last week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆26May 26, 2026Updated 3 weeks ago
- A python library for calculating materials properties from the PES☆144Updated this week
- 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.
- ☆79Dec 15, 2025Updated 6 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jun 1, 2026Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- ☆20May 7, 2024Updated 2 years ago
- ☆26Aug 20, 2025Updated 9 months ago
- ML potentials via transfer learning☆27Jun 5, 2026Updated last week
- Standard input/output package for AtomsBase-compatible structures☆22Jun 8, 2026Updated last week
- ☆53Updated this week
- 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.
- 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 2 months ago
- MACE_Osaka24 models☆27Apr 15, 2026Updated 2 months ago
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated last month
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated 2 weeks ago
- This repository contains the official PyTorch implementation of MatRIS.☆38Nov 7, 2025Updated 7 months ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 4 months ago
- fastsolv python package, website, and paper code☆48Aug 27, 2025Updated 9 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 4 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30Jun 8, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆10Jul 8, 2025Updated 11 months ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 9 months ago
- Create atomistic structures with ASE, rdkit and packmol☆26Updated this week
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Jun 5, 2026Updated last week