tcnicholas / chic
Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals and analysing crystal databases using machine-learning.
☆12Updated 6 months ago
Alternatives and similar repositories for chic
Users that are interested in chic are comparing it to the libraries listed below
Sorting:
- A fully featured ASE calculator for xTB☆18Updated 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
- ☆26Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last month
- ☆22Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- ☆17Updated 7 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last week
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated last year
- A software for automating materials science computations☆30Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- ☆17Updated 2 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- ☆25Updated 6 months ago
- Basic sanity checks for MOFs.☆27Updated last year
- ☆20Updated last year
- rNets: A standalone package to visualize reaction networks☆16Updated 7 months ago
- Tracking citations of atomistic simulation engines☆21Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- An overview over chemical datasets and where to find them☆17Updated last year
- Depiction of Potential Energy Surfaces☆12Updated 7 months ago
- Alchemical machine learning interatomic potentials☆29Updated 6 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 10 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated last month
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆11Updated last month