dftd3 / tad-dftd3Links
PyTorch Autodiff DFT-D3 Implementation.
☆22Updated last week
Alternatives and similar repositories for tad-dftd3
Users that are interested in tad-dftd3 are comparing it to the libraries listed below
Sorting:
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 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…☆47Updated last month
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 10 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated last month
- A fully featured ASE calculator for xTB☆21Updated last year
- ☆15Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated 2 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated 10 months ago
- 2017-09-26 Linux source.☆20Updated 3 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- eXtended Equivairant Graph Neural Network☆13Updated 4 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 2 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago
- ☆45Updated 5 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 3 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 7 months ago
- ☆33Updated last year