peterspackman / chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
☆21Updated 3 months ago
Alternatives and similar repositories for chmpy:
Users that are interested in chmpy are comparing it to the libraries listed below
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆26Updated last month
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- Molecular Visualization powered by Plotly☆15Updated 2 years ago
- ☆13Updated 6 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 2 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- kinetic isotope effect prediction with Gaussian☆15Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- MDAnalysis tool to calculate membrane curvature.☆31Updated 6 months ago
- Extended conductor-like polarizable continuum solvation model☆18Updated this week
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- ☆19Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆14Updated 10 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆11Updated 3 years ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- ☆22Updated 2 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆12Updated 5 years ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆33Updated last year
- A modular electronic structure theory code☆21Updated 6 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 11 months ago
- QM/MM interfacing in Python☆10Updated 6 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- An automated framework for generating optimized partial charges for molecules☆33Updated this week
- OpenMM plugin for simulating electrochemical systems☆15Updated 5 months ago