MolSSI-MDI / MDI_LibraryLinks
A library that enables code interoperability via the MolSSI Driver Interface.
☆35Updated this week
Alternatives and similar repositories for MDI_Library
Users that are interested in MDI_Library are comparing it to the libraries listed below
Sorting:
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- Many-body dispersion library☆59Updated 3 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 2 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- Molecular structure optimizer☆130Updated 3 years ago
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆127Updated 2 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…☆50Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated 2 weeks ago
- A Framework for Database Accelerated Quantum Chemistry☆11Updated last year
- Library first implementation of the D3 dispersion correction☆77Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆65Updated this week
- optking: A molecular geometry optimization program☆26Updated 5 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 3 weeks ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆45Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- Tools to interface ChIMES with various external codes.☆25Updated 5 months ago
- ASE density-functional tight-binding calculator☆68Updated last year
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago