deepmodeling/DeePTB

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

Stars: 122
Forks: 36
Open beginner issues: 0
Indexed issues: 38

Dominant language: Python
License: LGPL-3.0
Last GitHub push: Jul 15, 2026
Latest indexed: Sep 15, 2026
Contributing guide: Contributing guide
Code of conduct: No code of conduct
Beginner labels: No beginner labels indexed
PR merge metrics: No merged PRs in 30d

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38 open issues indexed

Add support for fermi level alignment. Open

Refactor

deepmodeling/DeePTB#43 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 15, 2026
Export the full trained PyTorch model to device-and-system-independent forms Open

deepmodeling/DeePTB#143 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Optimizing eigenvalue parsing in ABACUS calculation Open

deepmodeling/DeePTB#148 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Optimizing data difference between dataset building and AtomicData.from_points/from_ase/... Open

deepmodeling/DeePTB#149 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Support data parsing from popular DFT softwares. Open

deepmodeling/DeePTB#150 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
a unified Data test Open

deepmodeling/DeePTB#151 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
add remove norb in common options. Open

deepmodeling/DeePTB#180 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Stabilizing Training with Small Batch Sizes using Exponential Moving Average (EMA) Open

deepmodeling/DeePTB#217 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Enhancement Request: Allow Adding New Elements when Fine-Tuning with --init-model Open

deepmodeling/DeePTB#218 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Train：ham_to_feature.py", line 95, in block_to_feature Open

deepmodeling/DeePTB#225 · 7 comments · 0 reactions · 1 assignee · Indexed Sep 15, 2026
Add support for overlap conditional number check in E3 mode Open

deepmodeling/DeePTB#230 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Some update alignment of code. Open

Refactor

deepmodeling/DeePTB#239 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Question about input parameters for the E3 case Open

deepmodeling/DeePTB#262 · 1 comment · 0 reactions · 1 assignee · Indexed Sep 15, 2026
Remove two-center encoding dependency of Overlap fitting Open

Refactor

deepmodeling/DeePTB#263 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Bug: torch eig_solver fail in some systems Open

Bug Report

deepmodeling/DeePTB#275 · 1 comment · 0 reactions · 1 assignee · Indexed Sep 15, 2026
Bug about plotting the band in DeePTB-e3 Open

deepmodeling/DeePTB#279 · 6 comments · 0 reactions · 1 assignee · Indexed Sep 15, 2026
Clarification on HSE band structure workflow and training data in DeepTB Open

deepmodeling/DeePTB#280 · 1 comment · 0 reactions · 1 assignee · Indexed Sep 15, 2026
Problem in parsing data with dftio-tool for spin-orbit calculations Open

deepmodeling/DeePTB#290 · 2 comments · 1 reaction · 1 assignee · Indexed Sep 15, 2026
Some questions about using DeePTB-E3 in liquid system Open

deepmodeling/DeePTB#321 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Recommended HPC templates and best practices for faster DeePTB training and large-scale prediction Open

deepmodeling/DeePTB#327 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Refactor generalized eigensolvers to avoid explicit Cholesky inverse Open

deepmodeling/DeePTB#331 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Unable to export trained model to Hamiltonian for use with other code (write_sk empty, export to PythTB hangs) Open

deepmodeling/DeePTB#335 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Request for tutorial: Interfacing DeePTB with TBoptc for finite-temperature optical spectra Open

Refactor

deepmodeling/DeePTB#336 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] ABACUS HDF5 reader never loads k-points/eigenvalues due to misspelled key Open

deepmodeling/DeePTB#351 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] HDF5Dataset checks one Hamiltonian filename but opens another Open

deepmodeling/DeePTB#352 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] LMDBDataset loses the source LMDB path when multiple roots match Open

deepmodeling/DeePTB#353 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Dict cutoff validation compares whole dataset dicts to scalar model cutoffs Open

deepmodeling/DeePTB#354 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Fix none embedding constructor and node output property Open

deepmodeling/DeePTB#355 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Initialize EigLoss windowed loss when no bands fall inside the energy window Open

deepmodeling/DeePTB#356 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Fix diff_on eigenvalue loss indexing for 2D band tensors Open

deepmodeling/DeePTB#357 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Fix dptb test argument mismatch that raises before testing starts Open

deepmodeling/DeePTB#358 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Replace shell-based dataset split copies with shutil calls Open

deepmodeling/DeePTB#359 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Make Docker builds use the checked-out source instead of cloning mutable upstream Open

deepmodeling/DeePTB#360 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Wannier90 export fails when model/device is CUDA Open

deepmodeling/DeePTB#361 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Pardiso HDF5 export fails for CUDA tensors Open

deepmodeling/DeePTB#362 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] op2c overlap tensors stay on CPU after CUDA overlap generation Open

deepmodeling/DeePTB#363 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Julia Pardiso backend crashes for orthogonal exports without overlap file Open

deepmodeling/DeePTB#364 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
在进行Loss Analysis的时候总是卡在第一个数据 Open

deepmodeling/DeePTB#368 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026

deepmodeling/DeePTB

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