JacksonBurns / py2sambvcaLinks
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
☆24Updated last month
Alternatives and similar repositories for py2sambvca
Users that are interested in py2sambvca are comparing it to the libraries listed below
Sorting:
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- ☆35Updated last month
- ☆72Updated 9 months ago
- AI-enhanced computational chemistry☆110Updated last month
- tmQM dataset files☆54Updated 6 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆107Updated last month
- ☆48Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- ORCA Python Interface☆88Updated last week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆84Updated 4 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- ☆61Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆88Updated this week
- MLP training for molecular systems☆54Updated 3 weeks ago
- Light-weight tight-binding framework☆161Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆149Updated last month
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 11 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated 10 months ago
- ☆51Updated this week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 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…☆44Updated 7 months ago