raghurama123 / Comp_PhysChem_BasicLinks
A mini-course offered to Undergrad chemistry students
☆21Updated 3 years ago
Alternatives and similar repositories for Comp_PhysChem_Basic
Users that are interested in Comp_PhysChem_Basic are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- ☆61Updated 2 months ago
- Mindless molecule generator in a Python package.☆39Updated 2 months ago
- Python program for modelling and simulating polymers.☆39Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- Python Data and Scripting course for computational chemists☆86Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆30Updated 7 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated last week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Computational Chemistry☆24Updated 2 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 2 years ago
- References, presentations and other resources☆15Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆81Updated 4 years ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- A software for automating materials science computations☆31Updated 3 months ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 weeks ago
- ☆20Updated 3 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated 2 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆26Updated last week