emartineznunez / AutoMeKin
Automated discovery of reaction Mechanisms and Kinetics
☆22Updated last month
Alternatives and similar repositories for AutoMeKin
Users that are interested in AutoMeKin are comparing it to the libraries listed below
Sorting:
- code for ZStruct-2☆14Updated 8 months ago
- ☆43Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- ☆46Updated 8 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 7 months ago
- ☆30Updated last year
- Object-oriented refactoring of the YARP package☆12Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆89Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆62Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- ☆25Updated 6 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 7 months ago
- code for single-ended and double-ended molecular GSM☆56Updated last week
- DeePMD-kit plugin for various graph neural network models☆45Updated this week
- Let's benchmark quantum chemistry packages!☆19Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 3 weeks ago
- ☆21Updated 8 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 3 months ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- MLP training for molecular systems☆46Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆20Updated 6 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago