kthpanor / vlxman
☆13Updated 2 weeks ago
Alternatives and similar repositories for vlxman:
Users that are interested in vlxman are comparing it to the libraries listed below
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆14Updated this week
- molecular point group symmetry lib☆11Updated 4 months ago
- quantum chemistry common driver and databases☆16Updated 2 years ago
- ☆11Updated 8 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Automatic MR based on PySCF☆13Updated this week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 4 months ago
- Electronegativity equilibration model for atomic partial charges☆18Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 2 weeks ago
- Python program for aggregation and reaction☆21Updated 7 months ago
- An aromaticity analyzer.☆11Updated 4 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Computational Chemistry Input Generator☆44Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- Distributed system for scaling quantum chemistry computations☆17Updated last month
- Mindless molecule generator in a Python package.☆24Updated 3 weeks ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 8 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 2 weeks ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Python tools for quantum chemical calculations☆17Updated last year
- References, presentations and other resources☆15Updated last year
- ☆11Updated last year
- Automated Transition States Builder☆11Updated last year