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Projects in Awesome Lists by deepmodeling
A curated list of projects in awesome lists by deepmodeling .
https://github.com/deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
ase c computational-chemistry cpp cuda deep-learning deepmd ipi lammps materials-science molecular-dynamics nodejs potential-energy python pytorch rocm tensorflow
Last synced: 31 Jul 2024
https://github.com/deepmodeling/Uni-Mol
Official Repository for the Uni-Mol Series Methods
deep-learning molecular-modeling pre-trained-model pretraining
Last synced: 02 Aug 2024
https://github.com/deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
active-learning concurrent-learning python
Last synced: 31 Jul 2024
https://github.com/deepmodeling/jax-fem
Differentiable Finite Element Method with JAX
differentiable-programming finite-element-methods jax topology-optimization
Last synced: 31 Jul 2024
https://github.com/deepmodeling/dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
Last synced: 31 Jul 2024
https://github.com/deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
ab-initio density-functional-theory dft electronic-structure
Last synced: 31 Jul 2024
https://github.com/deepmodeling/DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
Last synced: 31 Jul 2024
https://github.com/deepmodeling/deepflame-dev
A deep learning empowered open-source platform for reacting flow simulations
Last synced: 31 Jul 2024
https://github.com/deepmodeling/deepks-kit
a package for developing machine learning-based chemically accurate energy and density functional models
Last synced: 31 Jul 2024
https://github.com/deepmodeling/dflow
Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
Last synced: 31 Jul 2024
https://github.com/deepmodeling/dpdispatcher
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
hpc job-scheduler lsf pbs python slurm
Last synced: 31 Jul 2024
https://github.com/deepmodeling/DeePTB
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
dft hamiltonian machine-learning slater-koster tight-binding
Last synced: 31 Jul 2024
https://github.com/deepmodeling/dpgen2
2nd generation of the Deep Potential GENerator
Last synced: 31 Jul 2024
https://github.com/deepmodeling/dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
atomistic-simulations free-energy molecular-dynamics thermodynamic-integration workflow
Last synced: 31 Jul 2024
https://github.com/deepmodeling/APEX
APEX: Alloy Properties EXplorer using simulations
Last synced: 31 Jul 2024
https://github.com/deepmodeling/tutorials
Tutorials for DeepModeling projects.
Last synced: 31 Jul 2024
https://github.com/deepmodeling/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
Last synced: 31 Jul 2024
https://github.com/deepmodeling/tbplas
Repository of TBPLaS (tight-binding package for large-scale simulation)
condensed-matter-physics solid-state-physics tight-binding
Last synced: 31 Jul 2024
https://github.com/deepmodeling/dargs
Argument processing for the deep modeling project.
Last synced: 31 Jul 2024
https://github.com/deepmodeling/fealpy
Finite Element Analysis Library in Python
Last synced: 31 Jul 2024
https://github.com/deepmodeling/docs
The home page of DeepModeling documentation.
Last synced: 31 Jul 2024
https://github.com/deepmodeling/DeePDih
Deep Potential driven molecular dihedral scan toolkit
Last synced: 31 Jul 2024
https://github.com/deepmodeling/args
DeepModeling dargs arguments generation
Last synced: 31 Jul 2024
https://github.com/deepmodeling/deepmodeling_sphinx
Sphinx extension for DeepModeling projects
Last synced: 31 Jul 2024
https://github.com/deepmodeling/ADMP
Automatic Differentiation Multipole Moment Molecular Forcefield
Last synced: 31 Jul 2024