jkitchin / litdb
A literature database
☆56Updated 2 weeks ago
Alternatives and similar repositories for litdb:
Users that are interested in litdb are comparing it to the libraries listed below
- ☆10Updated this week
- ☆14Updated 11 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 9 months ago
- Course repository for 06-640 - Molecular simulation☆25Updated 12 years ago
- Training and evaluating machine learning models for atomistic systems.☆29Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆32Updated this week
- Tools and scripts I wrote and regularly use☆76Updated 2 years ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 4 years ago
- Make Emacs write chemfig code from molfile or SMILES.☆9Updated 5 months ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆10Updated last year
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 3 years ago
- A brain for self-driving laboratories☆36Updated 3 months ago
- ☆22Updated 2 years ago
- Jupyter Book source files for 2022 MSD summer research internship.☆12Updated last year
- Make better chemistry documentation!☆14Updated 5 months ago
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- How to make images for publication using VMD☆32Updated 3 years ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- A software for automating materials science computations☆30Updated last week
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆30Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆41Updated this week
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago
- Python script to lookup pKa values☆26Updated 6 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated 5 months ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago