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 2 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:
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆22Updated 4 years ago
- ☆27Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Updated 11 months ago
- A graph database tool for experimental data in materials science and chemistry.☆19Updated 10 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated last week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated last year
- ☆20Updated last year
- A software for automating materials science computations☆33Updated 3 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- Tools for machine learnt interatomic potentials☆39Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 7 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆33Updated 3 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated 11 months ago
- An overview over chemical datasets and where to find them☆17Updated 2 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated this week
- ☆17Updated 7 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- Alchemical machine learning interatomic potentials☆31Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆12Updated last month