emartineznunez / AutoMeKinLinks
Automated discovery of reaction Mechanisms and Kinetics
☆28Updated 6 months ago
Alternatives and similar repositories for AutoMeKin
Users that are interested in AutoMeKin are comparing it to the libraries listed below
Sorting:
- Object-oriented refactoring of the YARP package☆25Updated last month
- ☆49Updated 3 years ago
- code for ZStruct-2☆14Updated last year
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- ☆33Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- ☆54Updated 2 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆45Updated last week
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated this week
- A wrapper to run xtb inside Gaussian.☆24Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated last week
- sTDA-xTB Hamiltonian for ground state☆21Updated 3 years ago
- Generating Deep Potential with Python☆70Updated this week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated 2 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week