kthpanor / vlxmanLinks
☆15Updated 2 weeks ago
Alternatives and similar repositories for vlxman
Users that are interested in vlxman are comparing it to the libraries listed below
Sorting:
- ☆12Updated 9 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- An aromaticity analyzer.☆11Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 2 weeks ago
- Python program for aggregation and reaction☆21Updated 8 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 5 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- molecular point group symmetry lib☆11Updated 6 months ago
- Automatic MR based on PySCF☆13Updated 2 weeks ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆18Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- GNN models and Datasets for Halogen BDEs☆9Updated last year
- Depiction of Potential Energy Surfaces☆14Updated 8 months ago
- 🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package☆8Updated 3 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated 2 weeks ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆30Updated 4 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆25Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated 10 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated 2 weeks ago
- ☆14Updated 9 months ago