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:
- ☆27Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- ☆31Updated last week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- A software for automating materials science computations☆33Updated last month
- A fully featured ASE calculator for xTB☆21Updated last year
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆15Updated 3 weeks ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated last week
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 months ago
- ☆25Updated 2 years ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago