kadkhodaei-research-group / XIE-SPPLinks
Neural Network Crystal Synthesizability Predictor (NNCSP)
☆11Updated last year
Alternatives and similar repositories for XIE-SPP
Users that are interested in XIE-SPP are comparing it to the libraries listed below
Sorting:
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆13Updated 5 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Heat capacity predictor for porous materials☆12Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated this week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 7 months ago
- Python interface for the zeo++ package☆15Updated 3 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated last month
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- ☆18Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 8 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 9 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- ☆20Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 7 months ago
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆36Updated last week
- Tutorials for using the pymatgen library☆62Updated 5 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- CoRE-MOF as a Python package☆21Updated 11 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 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…☆18Updated last year
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆97Updated last month