davidbowler / PHAS3226Links
ipython notebooks and other materials for third year Quantum Mechanics course at UCL
☆14Updated 8 years ago
Alternatives and similar repositories for PHAS3226
Users that are interested in PHAS3226 are comparing it to the libraries listed below
Sorting:
- Tutorials showcasing various capabilities of Libra☆23Updated 3 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- Computational chemistry with free and open source software☆17Updated 3 years ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- ☆28Updated 3 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 7 years ago
- Computational chemistry software tutorials☆25Updated 6 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ☆26Updated this week
- eChem: Jupyter book on theoretical chemistry☆107Updated last month
- ☆45Updated 5 years ago
- Tracking citations of atomistic simulation engines☆23Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- MLP training for molecular systems☆49Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆72Updated 2 weeks ago
- A software for automating materials science computations☆31Updated 2 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago