Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
☆453Apr 6, 2026Updated 3 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☆111Feb 22, 2022Updated 4 years ago
- Graph deep learning library for materials☆536Updated this week
- A python library for calculating materials properties from the PES☆138Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆185Oct 17, 2025Updated 6 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆380Feb 19, 2026Updated 2 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.
- A toolkit for visualizations in materials informatics.☆313Updated this week
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 3 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆464Apr 18, 2026Updated 2 weeks ago
- atomate2 is a library of computational materials science workflows☆298Updated this week
- A code to generate atomic structure with symmetry☆364Apr 21, 2026Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆390Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆352Feb 6, 2026Updated 2 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆320Apr 7, 2025Updated last year
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆280Apr 6, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Data mining for materials science☆584Updated this week
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆153Jun 27, 2024Updated last year
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,864Apr 24, 2026Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆250Apr 18, 2026Updated 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,160Apr 6, 2026Updated 3 weeks ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆900Apr 21, 2026Updated last week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆257Apr 24, 2026Updated last week
- 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.
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆317Aug 25, 2025Updated 8 months ago
- An automatic engine for predicting materials properties.☆169Nov 12, 2023Updated 2 years ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 2 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆243Apr 19, 2026Updated 2 weeks ago
- Crystal graph convolutional neural networks for predicting material properties.☆859Sep 6, 2021Updated 4 years ago
- A foundational potential energy dataset for materials☆53Apr 21, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Updated this week
- Materials science with Python at the atomic-scale☆234Apr 20, 2026Updated last week
- LAMMPS interface for phonon calculations using phonopy☆91Nov 5, 2025Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- FAIR Chemistry's library of machine learning methods for chemistry☆2,079Apr 24, 2026Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆83Apr 15, 2026Updated 2 weeks ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆649Apr 25, 2026Updated last week
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆195Apr 24, 2026Updated last week
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆506Mar 24, 2026Updated last month
- n2p2 - A Neural Network Potential Package☆243Mar 17, 2025Updated last year
- scalable molecular simulation☆141Updated this week