jaapkroe / polypyLinks
polygon (ring network) discovery from XYZ files
☆10Updated 8 years ago
Alternatives and similar repositories for polypy
Users that are interested in polypy are comparing it to the libraries listed below
Sorting:
- ase interface for Quantum Espresso☆22Updated 4 years ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- A python script to plot an energy level diagram from an input file.☆28Updated 4 years ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- ☆29Updated 4 months ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- Python tool to manipulate Gaussian cube files☆42Updated last year
- A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.☆11Updated last year
- Public releases of the NeuralIL differentiable neural-network force field☆13Updated 8 months ago
- Implementation of a machine learned density functional☆36Updated 11 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆68Updated last month
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆32Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated 3 weeks ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Basis set optimization library for quantum chemistry☆35Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆36Updated 2 weeks ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- A software for automating materials science computations☆30Updated last month
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- ☆20Updated 3 weeks ago