qcscine / reaductLinks
☆21Updated last year
Alternatives and similar repositories for readuct
Users that are interested in readuct are comparing it to the libraries listed below
Sorting:
- ☆86Updated last year
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Object-oriented refactoring of the YARP package☆20Updated 3 weeks ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- 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
- Depiction of Potential Energy Surfaces☆17Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- code for ZStruct-2☆14Updated last year
- Fast continuum solvation based on domain decomposition☆25Updated last week
- MLP training for molecular systems☆54Updated 3 weeks 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
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆61Updated this week
- Automated discovery of reaction Mechanisms and Kinetics☆24Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated this week
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 2 months ago
- ☆61Updated 3 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆51Updated last week
- ORCA Python Interface☆88Updated last week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- ☆61Updated last month
- Gromacs Topology Files for common Ionic Liquids☆22Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago