wmfschneider / CBE60547
Computational Chemistry
☆15Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for CBE60547
- Gaussian Approximation Potential Training☆17Updated 2 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated 5 months ago
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆9Updated 7 months 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…☆14Updated 7 years ago
- Draft for my book about implementing density functional theory☆18Updated 3 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆19Updated last week
- Resources for teaching quantum chemistry courses in Bonn☆35Updated 4 months ago
- Tracking citations of atomistic simulation engines☆19Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- A simple Lennard-Jones molecular dynamics software☆25Updated 4 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆12Updated 2 weeks ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆15Updated 2 years ago
- Course repository for 06-623☆10Updated 4 years ago
- optking: A molecular geometry optimization program☆20Updated 2 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆15Updated 3 weeks ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆30Updated last year
- A Basic Symmetry Module (Python)☆15Updated 4 months ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆20Updated 4 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated last month
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆10Updated 3 weeks ago
- materials science related animations☆11Updated 6 months ago
- Python wrapper for packmol molecule packing program☆10Updated 8 years ago
- ☆17Updated 6 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 2 months ago
- ☆30Updated 4 years ago
- A package for density functional approximation using machine learning.☆23Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆9Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆32Updated 11 months ago