This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"
☆14Jul 22, 2024Updated last year
Alternatives and similar repositories for unsupervised-ml
Users that are interested in unsupervised-ml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Library for computing anisotropy extension to SOAP descriptors☆11Apr 13, 2026Updated 2 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆93Apr 1, 2026Updated last month
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- ☆10Sep 26, 2025Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆14Jan 23, 2026Updated 3 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆16Dec 19, 2025Updated 4 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆26Apr 19, 2026Updated last week
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- An interactive structure/property explorer for materials and molecules☆175Apr 20, 2026Updated last week
- ☆13Jul 17, 2025Updated 9 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38Apr 20, 2026Updated last week
- 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.
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 2 months ago
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated last month
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago
- Python toolkit for molecular dynamics analysis☆35Updated this week
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- 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.
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Mar 12, 2026Updated last month
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Updated this week
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 8 months ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- 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.
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Feb 23, 2026Updated 2 months ago
- Python interface for the zeo++ package☆18Aug 15, 2025Updated 8 months ago
- ☆33Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 4 months ago
- Visualization for TRI materials network data☆17Jul 18, 2023Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Apr 20, 2026Updated last week
- materials science related animations☆13Jan 9, 2025Updated last year