faccts / opiLinks
ORCA Python Interface
☆44Updated this week
Alternatives and similar repositories for opi
Users that are interested in opi are comparing it to the libraries listed below
Sorting:
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆42Updated this week
- MLP training for molecular systems☆49Updated last week
- code for ZStruct-2☆14Updated 9 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆95Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- A fully featured ASE calculator for xTB☆20Updated 8 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- ☆58Updated last month
- Object-oriented refactoring of the YARP package☆15Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆14Updated 5 months ago
- Gromacs Topology Files for common Ionic Liquids☆21Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- ☆46Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆51Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago