binghuang2018 / aqmlLinks
Amons-based quantum machine learning for quantum chemistry
☆25Updated 2 weeks ago
Alternatives and similar repositories for aqml
Users that are interested in aqml are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆68Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- ☆21Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated last week
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month
- Scripts for using pymol together with quantum chemistry programs☆18Updated 2 years ago
- The course materials for "Machine Learning in Chemistry 101"☆83Updated 5 years ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 4 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 3 months ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated 9 months ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Updated 6 years ago
- ☆25Updated 3 years ago
- Computational Chemistry☆24Updated 4 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 7 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- ☆12Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year