RodrigoAVargasHdz / huxelLinks
Huxel: Huckel model + JAX (parameter optimization)
☆10Updated 2 years ago
Alternatives and similar repositories for huxel
Users that are interested in huxel are comparing it to the libraries listed below
Sorting:
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Mindless molecule generator in a Python package.☆24Updated last month
- Hückel model + JAX☆12Updated 2 years ago
- ☆9Updated last year
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆27Updated 3 weeks ago
- A software for automating materials science computations☆30Updated last month
- ☆10Updated 4 years ago
- Depiction of Potential Energy Surfaces☆12Updated 7 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated this week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 5 months ago
- ☆12Updated 9 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆16Updated 4 years ago
- ☆16Updated 10 months ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- ☆19Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated 2 weeks ago
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 9 months ago