computron / pymatgen_tutorials
Tutorials for using the pymatgen library
☆25Updated this week
Alternatives and similar repositories for pymatgen_tutorials:
Users that are interested in pymatgen_tutorials are comparing it to the libraries listed below
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆26Updated 7 months ago
- Charge equilibration method for crystal structures☆11Updated 2 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 6 months 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 last month
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- ☆26Updated last week
- Random symmetric initialization of crystals☆20Updated 7 years ago
- An interactive viewer☆13Updated 4 years ago
- Python interface for the zeo++ package☆9Updated 4 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- Basic sanity checks for MOFs.☆23Updated last year
- A fully featured ASE calculator for xTB☆15Updated 2 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated last year
- ☆16Updated 3 years ago
- Alchemical machine learning interatomic potentials☆13Updated 2 months ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆16Updated this week
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆58Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 6 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆14Updated 2 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 2 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆28Updated 9 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆22Updated last month
- A Python 3 script to visualise atomic displacement using the Vesta file format☆16Updated 4 years ago
- A software for automating materials science computations☆30Updated 6 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 3 months ago