Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
☆464Jul 27, 2026Updated 2 weeks ago
Alternatives and similar repositories for maml
Users that are interested in maml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆115Feb 22, 2022Updated 4 years ago
- Graph deep learning library for materials☆564Aug 6, 2026Updated last week
- Software for generating machine-learning interatomic potentials for LAMMPS☆189Oct 17, 2025Updated 9 months ago
- A python library for calculating materials properties from the PES☆149Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆398Feb 19, 2026Updated 5 months ago
- 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.
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- A toolkit for visualizations in materials informatics.☆326Jul 31, 2026Updated 2 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆472Apr 18, 2026Updated 3 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆399Jul 5, 2026Updated last month
- A code to generate atomic structure with symmetry☆382Updated this week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆332Apr 7, 2025Updated last year
- An open-source Python package for creating fast and accurate interatomic potentials.☆360Jul 7, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆337Updated this week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆291Jun 1, 2026Updated 2 months ago
- 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.
- Data mining for materials science☆611Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆158Jun 27, 2024Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,942Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆274Jul 30, 2026Updated 2 weeks ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆263Jul 18, 2024Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆952Updated this week
- An automatic engine for predicting materials properties.☆172Nov 12, 2023Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆267Jul 22, 2026Updated 3 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆277Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,316Aug 7, 2026Updated last week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆328Aug 25, 2025Updated 11 months ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 3 months ago
- LAMMPS interface for phonon calculations using phonopy☆96Nov 5, 2025Updated 9 months ago
- Crystal graph convolutional neural networks for predicting material properties.☆888Sep 6, 2021Updated 4 years ago
- Materials science with Python at the atomic-scale☆238Aug 5, 2026Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Updated this week
- n2p2 - A Neural Network Potential Package☆245Mar 17, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆203Updated this week
- A foundational potential energy dataset for materials☆58Aug 4, 2026Updated last week
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆526Mar 24, 2026Updated 4 months ago
- scalable molecular simulation☆143Apr 28, 2026Updated 3 months ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆462Oct 13, 2025Updated 10 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆246Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆934Updated this week