JacksonBurns / py2sambvcaLinks
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
☆24Updated last week
Alternatives and similar repositories for py2sambvca
Users that are interested in py2sambvca are comparing it to the libraries listed below
Sorting:
- tmQM dataset files☆54Updated 6 months ago
- AI-enhanced computational chemistry☆109Updated last month
- ☆48Updated 3 years ago
- ☆35Updated last week
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- ☆71Updated 9 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆103Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated last month
- MLP training for molecular systems☆54Updated this week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- ORCA Python Interface☆86Updated this week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 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…☆43Updated 7 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆85Updated 2 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆68Updated last year
- Light-weight tight-binding framework☆159Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆103Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- ☆41Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Gromacs Topology Files for common Ionic Liquids☆22Updated 10 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆82Updated this week
- Thermal and photochemical reaction path optimization and discovery☆69Updated last year
- Object-oriented refactoring of the YARP package☆18Updated last week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆149Updated last week
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago