Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
☆91Mar 3, 2026Updated 5 months ago
Alternatives and similar repositories for DFT_PIB_Code
Users that are interested in DFT_PIB_Code are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Optimize classical force field parameters against reference data☆12Updated this week
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆22Jul 25, 2026Updated last month
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated 4 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Semiclassical quantum dynamics code☆15Aug 14, 2026Updated 2 weeks ago
- ☆14Sep 18, 2023Updated 2 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆27Oct 4, 2024Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆22Aug 7, 2026Updated 3 weeks ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Tracking citations of atomistic simulation engines☆28Aug 17, 2026Updated 2 weeks 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…☆15Oct 7, 2017Updated 8 years ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated last month
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- A library to align rigid molecules and clusters☆13Aug 8, 2026Updated 3 weeks ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆157Feb 7, 2026Updated 6 months ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆11Sep 18, 2021Updated 4 years ago
- GROMACS input files☆19May 17, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Mathematica modules for electronic structure calculations☆36Aug 30, 2023Updated 3 years ago
- plane wave basis set density functional thoery code☆18Mar 29, 2026Updated 5 months ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 8 months ago
- MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics☆18Sep 3, 2024Updated 2 years ago
- C++ toolkit for use in reading in and analyzing Gromacs files☆13Oct 3, 2020Updated 5 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆85Aug 24, 2026Updated last week
- Repository for PseudopotentialLibrary.org website and database☆17Jun 29, 2026Updated 2 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Alchemical Free Energy Calculations with Grand Canonical Ensemble☆21May 2, 2026Updated 4 months ago
- ☆18May 1, 2026Updated 4 months ago
- Combining Psi4 and Numpy for education and development.☆399Jan 8, 2024Updated 2 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆59Updated this week
- The public versio☆110Jun 26, 2023Updated 3 years ago
- Calculate observables from neural network-based VMC (NN-VMC).☆19Apr 16, 2025Updated last year
- A collection of QM data for training potential functions☆203Feb 25, 2026Updated 6 months ago