qmlcode / qmllib
Quantum machine learning (QML) molecular representations and core functions
☆16Updated 2 months ago
Alternatives and similar repositories for qmllib:
Users that are interested in qmllib are comparing it to the libraries listed below
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated this week
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Mindless molecule generator in a Python package.☆23Updated this week
- fast functionalisation of molecules☆36Updated 3 years ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 2 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated 10 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated last week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Computational Chemistry Input Generator☆43Updated 4 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last month
- Repository for Chemical Perception Sampling Tools☆20Updated 7 months ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 3 months ago
- Deep Molecular Dreaming☆25Updated 10 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 7 months ago
- The architector python package - for 3D metal complex design. C22085☆43Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated 11 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…☆41Updated last month
- Distributed system for scaling quantum chemistry computations☆16Updated last week
- ☆58Updated 4 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Quantum to Molecular Mechanics (Q2MM)☆24Updated 3 weeks ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆17Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago