Materials-Consortia / optimade-tutorial-exercises
Tutorial exercises for the OPTIMADE API
☆15Updated last year
Alternatives and similar repositories for optimade-tutorial-exercises
Users that are interested in optimade-tutorial-exercises are comparing it to the libraries listed below
Sorting:
- zeo++ fork of the LSMO☆14Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆26Updated last month
- Phonons from ML force fields☆20Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 6 months ago
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 3 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated last week
- ☆16Updated 3 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 7 months ago
- Tools for machine learnt interatomic potentials☆28Updated last week
- Python interface for the zeo++ package☆10Updated 8 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 9 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 5 months ago
- An interactive viewer☆14Updated 4 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated this week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆20Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- machine learning interatomic potentials aiida plugin☆9Updated 2 weeks ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 2 weeks ago
- ☆21Updated last month
- 2017-09-26 Linux source.☆13Updated 3 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 10 months ago
- ☆21Updated last year
- ☆20Updated last year