AI guided new reaction discovery and optimization pipeline for synergistic cobalt enamine catalysis

Tutorials related to GPUMD

An exploration of the state of the art in the application of data science to quantum chemistry.

Bond-based polarizability machine learning model

Modern Python API for computing Raman spectra from phonon and molecular dynamics calculations. Supports VASP.

Graphics Processing Units Molecular Dynamics

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

Software for calculating the refractive index of different compounds using Kramers Kronig relations

Polarization calculation with Born charges

A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.

Calculate the real part of the dielectric function from the imaginary part

NequIP is a code for building E(3)-equivariant interatomic potentials

Veusz scientific plotting application

Sample codes for my book on molecular dynamics simulation

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint

A small educational program to solve Erying equations and first/second order kinetics.