zincware / rdkit2aseLinks
Create atomistic structures with ASE, rdkit and packmol
☆12Updated 2 weeks ago
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☆20Updated 8 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months ago
- Depiction of Potential Energy Surfaces☆14Updated 8 months ago
- ☆22Updated 2 years ago
- ☆26Updated 3 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 2 months ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- python workflow toolkit☆40Updated 4 months ago
- ☆25Updated 7 months ago
- An ecosystem for digital reticular chemistry☆48Updated 9 months ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- ☆17Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Alchemical machine learning interatomic potentials☆29Updated 7 months ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- Tracking citations of atomistic simulation engines☆21Updated last month
- ☆25Updated 3 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 2 months ago
- ☆26Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ⚛ download and manipulate atomistic datasets☆44Updated 6 months ago
- Chemical intuition for surface science in a package.☆36Updated 2 weeks ago
- 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
- ☆13Updated last year
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 3 weeks ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated last month
- ☆17Updated last week