ps052537

Awesome-Scientific-Language-Models

A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery

pyupbit

python wrapper for upbit API

cctx

examples-lammps

This repository contains build and run scripts used for the LAMMPS application on Frontier and Summit supercomputers at OLCF.

Quantum-Computing-Books

"Quantum attention functions are the keys to quantum machine learning." ― Amit Ray

plasticity

PRISMS Crystal Plasticity and Continuum Plasticity FEM code

dftfe

DFT-FE: Real-space DFT calculations using Finite Elements

Molsketch

Molsketch 2D molecular editor

ligpargen

hands-on-with-frontier

bertviz

BertViz: Visualize Attention in NLP Models (BERT, GPT2, BART, etc.)

NWPEsSE

ML-DFT

Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.

GraphINVENT

Graph neural networks for molecular design.

ai-training-series

AI Training Series Material

stda

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

awesome-chemistry-datasets

overview of datasets for ML in chemistry

SODAS

Toolkit for the characterization of atomistic phase trajectories

xrd_simulator

Tools for simulating x-ray diffraction. Detailed documentation is found at the below link.

paper-qa

LLM Chain for answering questions from documents with citations

r2z

A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian space!

simtk.unit

Python Units

pyMol-cookbook

Some notes (cookbook) for pyMol. Protein Crystallography course.

pymol-open-source

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

neemp

EEM parameterization software

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

jupyterlabpymolpysnips

Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.

MMTK

The Molecular Modelling Toolkit

cclib

Parsers and algorithms for computational chemistry logfiles

py3dmol