mrauha / compchem_start
How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
☆19Updated 6 years ago
Alternatives and similar repositories for compchem_start
Users that are interested in compchem_start are comparing it to the libraries listed below
Sorting:
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- Depiction of Potential Energy Surfaces☆12Updated 7 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- ☆17Updated 6 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 3 weeks ago
- ☆11Updated last year
- Python program for aggregation and reaction☆21Updated 7 months ago
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- Quantum to Molecular Mechanics (Q2MM)☆24Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- kinetic isotope effect prediction with Gaussian☆15Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆23Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- 🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package☆8Updated 3 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- An aromaticity analyzer.☆11Updated 5 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 4 months ago