LopezGroup-ICIQ / careLinks
Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the network simulation with microkinetic modelling.
☆31Updated 3 weeks ago
Alternatives and similar repositories for care
Users that are interested in care are comparing it to the libraries listed below
Sorting:
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- Python package to analyse the structural dynamics of perovskites☆43Updated 7 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 2 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆27Updated last week
- Active Learning for Machine Learning Potentials☆55Updated last year
- ☆47Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Object-oriented refactoring of the YARP package☆16Updated this week
- ☆26Updated last month
- ☆22Updated 2 years ago
- A foundational potential energy dataset for materials☆39Updated last week
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 3 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated 2 weeks ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆14Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆54Updated 2 weeks ago
- ☆26Updated last week
- ☆67Updated 2 years ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- MLP training for molecular systems☆49Updated 2 weeks ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago