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dftfun_a_density_functional_theory_solver

A matlab implementation of density functional theory, for demonstrative purpose

dipole-polarisability

This program computes the molecular dipole moment and polarisability for ionic aqueous solutions.

django-sspanel

用diango开发的全新的shadowsocks网络面板

dospt

Repository for the DoSPT code

dp-tutorial

dpanalysis

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

dpflow

A workflow to generate deep potential force field

dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

duivy

some scripts for analysis of MD and CADD. And some tutorials.

duivytools

A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).

echem

eChem: Jupyter book on theoretical chemistry

energydiagramdraw

A ready-to-use energy diagram drawing program

enzyme_ts_cp2k

equivariant_electron_density

Generate and predict molecular electron densities with Euclidean Neural Networks

fcp-vasp-ase

ASE interface for fully constant potential with VASP

fermi-softness-for-vasp

A script depending on VASP output for calculating Fermi-Softness, written by a senior undergraduate.

finetuna

Active Learning for Machine Learning Potentials

fortran-in-action

⌨《Fortran语言实战》是一份由Fortran爱好者（Fortran-Fans）社区驱动的Fortran语言编程实战教程。

freesasa-python

FreeSASA Python Module

fzf

:cherry_blossom: A command-line fuzzy finder

gaspy

gaspy_regressions

Regressions performed on databases created by GASpy. It is intended to be used as a submodule of GASpy.

gro2lam

Gromacs to Lammps simulation converter

hefei-namd

ab-initio nonadiabatic molecular dynamics program

htp-of-alloy-with-peroxidase-like-activity

Supporting information of the manuscript of HTP of Alloy with Peroxidase-like Activity

juliacon_dft_workshop

A mathematical look on density-functional theory and DFTK

kirarinto

A Python program for excited state tracking during geometry optimization.

lammps-conp

Constant potential method in LAMMPS