materialscloud-org / learn-firesideLinks
☆21Updated 4 years ago
Alternatives and similar repositories for learn-fireside
Users that are interested in learn-fireside are comparing it to the libraries listed below
Sorting:
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 6 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆113Updated 2 weeks ago
- Course material for an undergraduate quantum chemistry lab class☆51Updated last year
- eChem: Jupyter book on theoretical chemistry☆110Updated last month
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated 2 months ago
- Tutorials showcasing various capabilities of Libra☆24Updated last month
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 5 months ago
- ☆23Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- ☆45Updated 5 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month
- Tools to interface ChIMES with various external codes.☆23Updated 3 months ago
- Generating Deep Potential with Python☆70Updated this week
- Repository for all summer program related programs☆47Updated 3 months ago