icanswim / qchem
An exploration of the state of the art in the application of data science to quantum chemistry.
☆11Updated last week
Alternatives and similar repositories for qchem:
Users that are interested in qchem are comparing it to the libraries listed below
- Hückel model + JAX☆12Updated 2 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆17Updated 3 months ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated last week
- A light-weight PyTorch extension for equivariant deep learning☆15Updated 5 months ago
- quantum chemistry common driver and databases☆16Updated 2 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆15Updated this week
- ☆10Updated 4 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆13Updated 8 months ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆13Updated 4 years ago
- A modular electronic structure theory code☆21Updated 6 years ago
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆34Updated 2 years ago
- molecule design for fluorescence☆11Updated 3 years ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 2 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆22Updated 2 years ago
- ☆10Updated 4 months ago
- ☆25Updated 2 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Robust NN MD simulator☆19Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 9 months ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- ☆9Updated 9 months ago
- Gaussian Approximation Potential Training☆17Updated 2 years ago
- Electronegativity equilibration model for atomic partial charges☆15Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated 3 weeks ago
- ☆11Updated 3 years ago