basf / autoadsorbateLinks
Chemical intuition for surface science in a package.
☆36Updated last week
Alternatives and similar repositories for autoadsorbate
Users that are interested in autoadsorbate are comparing it to the libraries listed below
Sorting:
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- ⚛ download and manipulate atomistic datasets☆46Updated 8 months ago
- MLP training for molecular systems☆51Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆21Updated 10 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆33Updated 2 weeks ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆62Updated 2 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆15Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 weeks ago
- ☆14Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 4 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆26Updated last week
- The architector python package - for 3D metal complex design. C22085☆64Updated 2 weeks ago
- ☆28Updated last month
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆45Updated last month
- Active Learning for Machine Learning Potentials☆56Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆57Updated 3 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆20Updated 4 months ago
- ☆23Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆93Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆55Updated 3 weeks ago
- ☆59Updated this week
- MACE-OFF23 models☆42Updated 6 months ago
- ☆17Updated 10 months ago
- An ecosystem for digital reticular chemistry☆49Updated 11 months ago