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 6 months ago
Alternatives and similar repositories for materials-informatics-tutorial
Users that are interested in materials-informatics-tutorial are comparing it to the libraries listed below
Sorting:
- AiiDA Web API for data queries and workflow management.☆12Feb 11, 2026Updated last month
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Sep 4, 2024Updated last year
- VMD Audio/Text control with natural language☆19May 12, 2021Updated 4 years ago
- ☆26Jul 2, 2023Updated 2 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- ☆20May 7, 2024Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Jun 1, 2024Updated last year
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Dec 26, 2022Updated 3 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- ☆11Jun 11, 2025Updated 9 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆27Updated this week
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Jan 24, 2026Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Jan 16, 2024Updated 2 years 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
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 years ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- MODNet: a framework for machine learning materials properties☆106May 2, 2025Updated 10 months ago
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 18, 2025Updated 9 months ago
- Ten quick tips to finish that manuscript that's 90% complete.☆13Mar 30, 2022Updated 3 years ago
- Illustrating how to publish battery data☆13May 27, 2025Updated 9 months ago
- A universal file format for gas adsorption experiments☆22Updated this week
- Tools for implementing and consuming OPTIMADE APIs in Python☆89Mar 9, 2026Updated last week
- Simmate: a full-stack framework for chemistry research.☆36Updated this week
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- Tools for machine learnt interatomic potentials☆44Mar 12, 2026Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 9, 2026Updated last week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆93Jan 19, 2026Updated 2 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Mar 14, 2026Updated last week
- IUPAC Project 2019-031-1-024 FAIR Spectroscopy Data Specification☆12Mar 2, 2026Updated 2 weeks ago
- 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