qmlcode / qmllibLinks
Quantum machine learning (QML) molecular representations and core functions
☆24Updated last year
Alternatives and similar repositories for qmllib
Users that are interested in qmllib are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆32Updated last week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- ☆54Updated 3 months ago
- Computational Chemistry Input Generator☆50Updated 3 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated this week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- Automated Monte Carlo Conformational Searching with Python☆17Updated 5 years ago
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- ORCA Python Interface☆108Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- tmQM dataset files☆63Updated 10 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 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…☆50Updated 3 months ago
- ☆21Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆54Updated last week
- A template for Python packages. Developed by the @quantum-accelerators☆64Updated 2 weeks ago
- Python program for aggregation and reaction☆23Updated last year
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last month
- References, presentations and other resources☆15Updated 2 years ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- A brain for self-driving laboratories☆45Updated 8 months ago
- ☆61Updated 6 months ago
- Python Library for Automating Molecular Simulations☆87Updated this week