Encoding chemistry to interpret crystallographic data
☆28Feb 4, 2026Updated 3 weeks ago
Alternatives and similar repositories for cell2mol
Users that are interested in cell2mol are comparing it to the libraries listed below
Sorting:
- ☆18Feb 1, 2023Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆27Sep 30, 2025Updated 5 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- ☆20Nov 19, 2025Updated 3 months ago
- 2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.☆21Dec 28, 2021Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 3 years ago
- ☆35Sep 18, 2025Updated 5 months ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- Sparse Linear Regression Models☆19Updated this week
- A simple X11 molecular viewer☆21Updated this week
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆116Updated this week
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Jan 28, 2026Updated last month
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆57Updated this week
- Python package to analyse electron density & electrostatic potential grids☆89Jan 10, 2026Updated last month
- ☆25Mar 8, 2023Updated 2 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 10 months ago
- ☆23Updated this week
- ☆21Jan 25, 2023Updated 3 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 4 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 4 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Feb 24, 2025Updated last year