arghyadutta / resourcesLinks
Links to books, webpages, essays, apps, and other stuff from the internet.
☆25Updated 7 months ago
Alternatives and similar repositories for resources
Users that are interested in resources are comparing it to the libraries listed below
Sorting:
- This is a collection of answers to a SM book Statistical Mechanics Theory and Molecular simulation written by Mark E. Tuckerman. Lecture…☆36Updated 9 years ago
- The course materials for "Machine Learning in Chemistry 101"☆81Updated 4 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated this week
- Count rings in a undirected graph.☆18Updated 2 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- train and use graph-based ML models of potential energy surfaces☆106Updated this week
- ☆12Updated 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…☆15Updated 7 years ago
- Computing representations for atomistic machine learning☆73Updated last week
- scalable molecular simulation☆137Updated 3 weeks ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆23Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Python Suite for Advanced General Ensemble Simulations☆92Updated this week
- Equivariant machine learning interatomic potentials in JAX.☆75Updated 5 months ago
- ☆60Updated last month
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆63Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated last week
- eChem: Jupyter book on theoretical chemistry☆108Updated this week
- ☆229Updated last month
- ☆15Updated this week
- The materials for the Fall ML in Materials course at the UTK MSE☆87Updated last year
- Build neural networks for machine learning force fields with JAX☆125Updated 3 months ago
- ☆21Updated 4 years ago
- MLP training for molecular systems☆54Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆58Updated last week
- Active Learning for Machine Learning Potentials☆58Updated last month
- Course materials for "Applied AI for Materials Science and Engineering"☆65Updated 3 years ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆71Updated 3 weeks ago