jkitchin / litdbLinks
A literature database
☆64Updated last month
Alternatives and similar repositories for litdb
Users that are interested in litdb are comparing it to the libraries listed below
Sorting:
- ☆12Updated this week
- ☆14Updated last year
- Course repository for 06-640 - Molecular simulation☆25Updated 12 years ago
- Make Emacs write chemfig code from molfile or SMILES.☆10Updated 10 months ago
- Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.☆14Updated 3 years ago
- Plots IR spectra from from ORCA output files☆22Updated 11 months ago
- High-Throughput Computational Physics Framework☆13Updated 7 years ago
- A brain for self-driving laboratories☆42Updated 3 months ago
- Repository containing code for analysis of Raman and IR spectra datasets☆28Updated 4 years ago
- Educational materials for XAS training courses☆22Updated last year
- Course materials for "Applied AI for Materials Science and Engineering"☆65Updated 3 years ago
- Strain Visualization for Inherently Strained Organic Molecules☆23Updated 2 years ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- Count rings in a undirected graph.☆18Updated 2 years ago
- Project to setup and analyze interface calculations using density functional theory.☆22Updated last week
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 4 years ago
- Data science and machine learning in chemical engineering☆23Updated 5 years ago
- Tools and scripts I wrote and regularly use☆75Updated 3 years ago
- AiiDA tutorials web site☆24Updated 11 months ago
- ☆63Updated 9 months ago
- Plots absorption spectra from from ORCA output files☆19Updated 11 months ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 4 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 10 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- Input script for Monte Carlo (GCMC) simulations☆19Updated 11 months ago
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆86Updated last week
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆12Updated 2 months ago