WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
☆32Apr 8, 2024Updated last year
Alternatives and similar repositories for wherewulff
Users that are interested in wherewulff are comparing it to the libraries listed below
Sorting:
- Chemical intuition for surface science in a package.☆54Feb 25, 2026Updated last week
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Oct 24, 2025Updated 4 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Nov 12, 2024Updated last year
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- ☆28Nov 4, 2024Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Feb 5, 2026Updated 3 weeks ago
- A 22.9 million carbon atom dataset☆15Mar 7, 2023Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆56Feb 13, 2026Updated 2 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- ☆18Jul 29, 2024Updated last year
- scalable molecular simulation☆140Oct 13, 2025Updated 4 months ago
- ☆16Aug 5, 2022Updated 3 years ago
- Tools for implementing and consuming OPTIMADE APIs in Python☆88Feb 23, 2026Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆250Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆50Feb 23, 2026Updated last week
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 4 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Jun 4, 2025Updated 9 months ago
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆77Apr 16, 2025Updated 10 months ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 5 years ago
- ☆73May 4, 2023Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated last week
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Jul 16, 2023Updated 2 years ago
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆46Jan 21, 2026Updated last month
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Simmate is a full-stack framework for chemistry research.☆36Updated this week