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A bot of @njzjz's Projects

abacus-develop icon abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

admp icon admp

Automatic Differentiation Multipole Moment Molecular Forcefield

apex icon apex

APEX: Alloy Properties EXplorer using simulations

args icon args

DeepModeling dargs arguments generation

crystalformer icon crystalformer

Space Group Informed Transformer for Crystalline Materials Generation

dargs icon dargs

Argument processing for the deep modeling project.

deepflame-dev icon deepflame-dev

A deep learning empowered open-source platform for reacting flow simulations

deeph-pack icon deeph-pack

Deep neural networks for density functional theory Hamiltonian.

deepks-kit icon deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

deepmd-kit icon deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

deeptb icon deeptb

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

dflow icon dflow

Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

dmff icon dmff

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

docs icon docs

The home page of DeepModeling documentation.

dpdata icon dpdata

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

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