adam-kerrigan / bader-rs
Multi-Threaded Bader Charge Partitioning
☆15Updated last year
Alternatives and similar repositories for bader-rs:
Users that are interested in bader-rs are comparing it to the libraries listed below
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 months ago
- Training and evaluating machine learning models for atomistic systems.☆27Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- 🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package☆8Updated 3 years ago
- Tracking citations of atomistic simulation engines☆19Updated this week
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 3 years ago
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 8 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆21Updated 11 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated last week
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆29Updated 2 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated last month
- Python package to simulate differential absorption spectra of crystals from first principles☆28Updated last week
- A collection of files related to machine learning force fields☆21Updated last year
- Python program for aggregation and reaction☆21Updated 5 months ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- ☆14Updated 9 months ago
- More efficient and faster version of pyscal☆21Updated 2 weeks ago
- ☆17Updated 2 months ago
- Computing representations for atomistic machine learning☆66Updated 3 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆38Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated this week