deepmodeling/CrystalFormer

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Rank 594,835 (Top 12 %)
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Jupyter Notebook
License
Apache License 2.0
Created 9 months ago
Updated 4 months ago

deepmodeling/CrystalFormer

deepmodeling

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Space Group Informed Transformer for Crystalline Materials Generation

deepmd-kit

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

Uni-Mol

Official Repository for the Uni-Mol Series Methods

dpgen

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

jax-fem

Differentiable Finite Element Method with JAX

dpdata

A Python package for manipulating atomistic data of software in computational science

DMFF

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

deepks-kit

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

AI4Science101

community

DeepModeling community content

reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

DeePTB

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

rid-kit

Reinforced dynamics

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

APEX

APEX: Alloy Properties EXplorer using simulations

dpti

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

openlam

tutorials

Tutorials for DeepModeling projects.

AIS-Square

SC21_DP_Tutorial

SC21_DP_Tutorial

dpgui

A web-based GUI for user inputs

tbplas

Repository of TBPLaS (tight-binding package for large-scale simulation)

dargs

Argument processing for the deep modeling project.

workflows

reusing workflows and images for GitHub Actions

GROMACS

mirror of https://gitlab.com/deepmodeling/gromacs

dftio

dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.

Jupyter Notebook

tutorials-cn

Psi-k_workshop_Nov21_Tutorial

Jupyter Notebook

docs

The home page of DeepModeling documentation.

deepmodeling-projects

DeepModeling projects

DeePDih

Deep Potential driven molecular dihedral scan toolkit

fpop

args

DeepModeling dargs arguments generation

deepmodeling_sphinx

Sphinx extension for DeepModeling projects

deepmodeling.github.io

The official website of DeepModeling

AIP-chapter-tutorial

blog

DeepModeling Blog