ulissigroup / wherewulff
WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
☆32Updated 11 months ago
Alternatives and similar repositories for wherewulff:
Users that are interested in wherewulff are comparing it to the libraries listed below
- An ecosystem for digital reticular chemistry☆47Updated 6 months ago
- ☆26Updated 2 months ago
- ☆66Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 9 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated this week
- ☆22Updated 4 months ago
- ☆22Updated 2 years ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 2 months ago
- ☆16Updated 7 years ago
- Active Learning for Machine Learning Potentials☆51Updated 10 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆85Updated this week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 8 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆10Updated last week
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- A software for automating materials science computations☆30Updated last month
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- ☆13Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆32Updated 4 months ago