jmsolano / denstoolkit
DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can be found in https://sites.google.com/site/jmsolanoalt/home/software/denstoolkit.
☆13Updated 2 months ago
Alternatives and similar repositories for denstoolkit:
Users that are interested in denstoolkit are comparing it to the libraries listed below
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- ☆18Updated 6 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆37Updated last week
- Python program for aggregation and reaction☆21Updated 4 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆13Updated 6 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 4 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆16Updated this week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 2 weeks ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- ☆26Updated last month
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- ☆19Updated 3 weeks ago
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 7 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- ☆16Updated last year
- A fully featured ASE calculator for xTB☆16Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆16Updated 2 years ago