grimme-lab / dxtb
Efficient And Fully Differentiable Extended Tight-Binding
☆86Updated last week
Alternatives and similar repositories for dxtb:
Users that are interested in dxtb are comparing it to the libraries listed below
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 5 months ago
- MLP training for molecular systems☆46Updated last week
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆44Updated this week
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆68Updated this week
- ☆67Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- ☆54Updated last week
- ☆58Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- tmQM dataset files☆52Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆74Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 4 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- AI-enhanced computational chemistry☆78Updated 2 weeks ago
- Molecular structure optimizer☆117Updated 2 years ago
- MACE-OFF23 models☆31Updated 2 months ago
- ☆25Updated 11 months ago
- ☆43Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆35Updated 3 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…☆41Updated last month
- Tight Binding Machine Learning Toolkit☆37Updated this week
- ☆46Updated 7 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 8 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆60Updated 7 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 10 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆40Updated 5 months ago