blokhin / materials-informatics-tutorialLinks
A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data
☆16Updated 8 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:
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- ☆25Updated 7 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- ☆9Updated last year
- Tools for machine learnt interatomic potentials☆29Updated last week
- Alchemical machine learning interatomic potentials☆29Updated 6 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- ☆17Updated 2 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 6 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆11Updated 3 months ago
- An overview over chemical datasets and where to find them☆17Updated last year
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆28Updated 9 months ago
- A graph database tool for experimental data in materials science and chemistry.☆18Updated 5 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 6 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Moment Invariants Local Atomic Descriptor☆32Updated 9 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 months ago
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated 2 weeks ago
- A software for automating materials science computations☆30Updated last month
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 8 months ago
- Atomistic machine learning models you can use everywhere for everything☆15Updated this week