subblue / applying-maths-bookLinks
Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard
☆17Updated 6 months ago
Alternatives and similar repositories for applying-maths-book
Users that are interested in applying-maths-book are comparing it to the libraries listed below
Sorting:
- 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 8 years ago
- ☆62Updated 7 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- ☆25Updated 2 years ago
- Plots IR spectra from from ORCA output files☆22Updated last year
- A software for automating materials science computations☆33Updated 3 months ago
- Input script for Monte Carlo (GCMC) simulations☆20Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- A Computational Chemistry DataBase☆45Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last month
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- eChem: Jupyter book on theoretical chemistry☆111Updated 3 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- ☆12Updated 5 years ago
- ☆27Updated last year
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated this week
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- A mini-course offered to Undergrad chemistry students☆21Updated 4 years ago
- Amons-based quantum machine learning for quantum chemistry☆25Updated 3 months ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 6 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆21Updated 3 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year