IonRepo / IonDiff
Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
☆10Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for IonDiff
- A Benchmarking Framework for Crystal GNNs☆17Updated 10 months ago
- Random symmetric initialization of crystals☆19Updated 6 years ago
- Phonons from ML force fields☆17Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- ☆13Updated 3 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 11 months ago
- Code for automated fitting of machine learned interatomic potentials.☆47Updated this week
- An interactive viewer☆13Updated 4 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆12Updated this week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 8 months ago
- Tools for machine learnt interatomic potentials☆17Updated this week
- A collection of files related to machine learning force fields☆19Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- A general parser for VASP☆13Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 8 months ago
- ☆14Updated 2 weeks ago
- Quick tools for materials chemistry☆14Updated 5 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆14Updated last week
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆12Updated 4 months ago
- Python interface for the zeo++ package☆9Updated 3 months ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆12Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- materials science related animations☆11Updated 6 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated 2 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆16Updated 10 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 10 months ago