grimme-lab / xtb_docs
☆34Updated last week
Alternatives and similar repositories for xtb_docs:
Users that are interested in xtb_docs are comparing it to the libraries listed below
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 9 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆71Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆82Updated this week
- AI-enhanced computational chemistry☆77Updated 2 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆20Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Molecular structure optimizer☆115Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆88Updated 4 months ago
- Thermal and photochemical reaction path optimization and discovery☆59Updated 9 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 11 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- tmQM dataset files☆47Updated 6 months ago
- ☆41Updated 2 years ago
- Force field for ionic liquids☆61Updated 6 months ago
- A collection of tools and databases for atomistic machine learning☆47Updated 3 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Gromacs to Lammps simulation converter☆72Updated last year
- 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
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆45Updated 5 months ago
- ☆61Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 8 months ago
- ☆62Updated 3 weeks ago
- MLP training for molecular systems☆42Updated this week