AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
☆62Jul 16, 2023Updated 3 years ago
Alternatives and similar repositories for amptorch
Users that are interested in amptorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 2 months ago
- ☆77Jun 17, 2026Updated 2 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated 2 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆31Oct 14, 2021Updated 4 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 4 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Aug 28, 2026Updated last week
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- An open-source active learning framework for training machine-learned interatomic potentials☆46Aug 27, 2026Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Jul 27, 2026Updated last month
- 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.
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 4 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆189Oct 17, 2025Updated 10 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆52Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆475Apr 18, 2026Updated 4 months ago
- ☆15Jan 30, 2022Updated 4 years ago
- ☆76Mar 19, 2021Updated 5 years 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.
- ☆18Jul 6, 2023Updated 3 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆284Updated this week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆115Feb 22, 2022Updated 4 years ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- n2p2 - A Neural Network Potential Package☆245Mar 17, 2025Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 4 months ago
- ☆17Jan 2, 2021Updated 5 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆46Feb 5, 2025Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated 2 years 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.
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 9 months ago
- ☆13Aug 14, 2026Updated 2 weeks ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆132Feb 5, 2025Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆402Feb 19, 2026Updated 6 months ago
- ☆16Feb 27, 2020Updated 6 years ago
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 9 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆361Jul 7, 2026Updated last month