ulissigroup / wherewulffLinks
WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
☆32Updated last year
Alternatives and similar repositories for wherewulff
Users that are interested in wherewulff are comparing it to the libraries listed below
Sorting:
- ☆26Updated 8 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 8 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 9 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 8 months ago
- Create atomistic structures with ASE, rdkit and packmol☆14Updated this week
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 3 weeks ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated last month
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- A software for automating materials science computations☆31Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 3 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆38Updated 2 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…☆19Updated 8 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆23Updated 8 months 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
- Active Learning for Machine Learning Potentials☆56Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- ☆26Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 4 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆23Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago