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:
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆24Updated 2 years ago
- A fully featured ASE calculator for xTB☆21Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last week
- Depiction of Potential Energy Surfaces☆17Updated 3 weeks ago
- The architector python package - for 3D metal complex design. C22085☆70Updated last month
- MLP training for molecular systems☆54Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 11 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆58Updated 3 weeks ago
- ☆26Updated this week
- ☆27Updated last month
- An ecosystem for digital reticular chemistry☆51Updated last year
- Chemical intuition for surface science in a package.☆42Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆22Updated 6 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://arxiv.org/abs/2509.…☆77Updated this week
- Gromacs Topology Files for common Ionic Liquids☆22Updated 11 months ago
- Object-oriented refactoring of the YARP package☆20Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆63Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week