☆28Aug 21, 2023Updated 2 years ago
Alternatives and similar repositories for CaseStudies
Users that are interested in CaseStudies are comparing it to the libraries listed below
Sorting:
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated last month
- Julia bindings to the libxc library for exchange-correlation functionals☆25Mar 10, 2026Updated last week
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Dec 13, 2024Updated last year
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆339Updated this week
- Fixed-radius near neighbors search algorithm implemented in Python using Numba and Numpy for performance.☆13Jan 27, 2020Updated 6 years ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆42Mar 1, 2025Updated last year
- N-Dimensional MD engine with symmetry group constraints written in C☆49Jul 24, 2024Updated last year
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- Statistical mechanics models such as random cluster models, random growth models and related processes.☆12Jan 24, 2025Updated last year
- Tutorials for the book.☆16Feb 16, 2022Updated 4 years ago
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆27Jan 4, 2026Updated 2 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 11 months ago
- A poor man's density functional theory program☆14Feb 1, 2026Updated last month
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jan 12, 2026Updated 2 months ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Apr 20, 2021Updated 4 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Oct 30, 2022Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- NIST Interatomic Potential Repository property calculation tools☆12Feb 9, 2026Updated last month
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Feb 25, 2026Updated 3 weeks ago
- customized dash NGL viewer☆12Jan 6, 2023Updated 3 years ago
- Examples for pscf (polymer self-consistent field theory)☆10Nov 12, 2021Updated 4 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Feb 21, 2024Updated 2 years ago
- Kinetic Monte Carlo simulator for polymerization reactions☆12Dec 30, 2016Updated 9 years ago
- Feff8L: Open Source theoretical EXAFS fitting standards☆17Nov 6, 2020Updated 5 years ago
- Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor li…☆101Feb 24, 2026Updated 3 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Moment Invariants Local Atomic Descriptor☆34Aug 20, 2024Updated last year
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated last month
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆26Sep 21, 2022Updated 3 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- ☆18Feb 1, 2023Updated 3 years ago
- Notes for getting to know the Julia programming language in one day.☆38Feb 19, 2022Updated 4 years ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- ☆13Feb 11, 2025Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated 2 months ago