qmlcode / qmllibLinks
Quantum machine learning (QML) molecular representations and core functions
☆23Updated 11 months ago
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☆71Updated this week
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- ORCA Python Interface☆105Updated 2 weeks ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- tmQM dataset files☆60Updated 9 months ago
- Computational Chemistry Input Generator☆50Updated 2 months ago
- Scripts for using pymol together with quantum chemistry programs☆18Updated 2 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- ☆54Updated 2 months ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆96Updated 2 weeks ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 2 months ago
- 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
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- A simple X11 molecular viewer☆20Updated 2 months ago
- ☆36Updated last month
- ☆61Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆64Updated 2 weeks ago
- Course material for an undergraduate quantum chemistry lab class☆52Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- A template for Python packages. Developed by the @quantum-accelerators☆64Updated last week
- Molecular structure optimizer☆127Updated 3 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated this week
- A Python implementation of the direct MaxFlux method for transition state search☆34Updated 2 weeks ago
- eChem: Jupyter book on theoretical chemistry☆110Updated 2 months ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 5 years ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆31Updated last week
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆51Updated last year