binghuang2018 / aqml
Amons-based quantum machine learning for quantum chemistry
☆24Updated 2 years ago
Alternatives and similar repositories for aqml:
Users that are interested in aqml are comparing it to the libraries listed below
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- Mindless molecule generator in a Python package.☆24Updated last month
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- ☆19Updated 2 years ago
- Training and evaluating machine learning models for atomistic systems.☆31Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated last week
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- ☆32Updated 4 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 8 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆10Updated 4 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- ☆26Updated this week
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago