zincware / rdkit2aseLinks
Create atomistic structures with ASE, rdkit and packmol
☆15Updated this week
Alternatives and similar repositories for rdkit2ase
Users that are interested in rdkit2ase are comparing it to the libraries listed below
Sorting:
- A fully featured ASE calculator for xTB☆21Updated 10 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆23Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated 3 weeks ago
- Depiction of Potential Energy Surfaces☆17Updated 11 months ago
- MLP training for molecular systems☆53Updated this week
- Chemical intuition for surface science in a package.☆39Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆92Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated last month
- The architector python package - for 3D metal complex design. C22085☆67Updated 2 weeks ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- ☆18Updated 8 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated 2 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆21Updated 5 months ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- ☆26Updated this week
- ☆26Updated 2 weeks ago
- ☆30Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 2 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆57Updated last week
- Object-oriented refactoring of the YARP package☆18Updated last month