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pythonUni-HamiltonianPredictor.py --configInput.yaml error

Status: Open.

#84 In QuantumLab-ZY/HamGNN;

· hjunxi22 opened on Jan 29, 2026

Problems of abacus-postprocess

Status: Open.

#83 In QuantumLab-ZY/HamGNN;

· LuckyBoyYao opened on Jan 19, 2026

Uni-HamGNN Runtime error

Status: Open.

#81 In QuantumLab-ZY/HamGNN;

· hjunxi22 opened on Jan 14, 2026

RuntimeError: The size of tensor a (8) must match the size of tensor b (84) at non-singleton dimension 0.

Status: Open.

#80 In QuantumLab-ZY/HamGNN;

· Ljiamin195 opened on Dec 23, 2025

Inquiry on Using Force and Piezoelectric Modules in HamGNN

Status: Open.

#77 In QuantumLab-ZY/HamGNN;

· cailrain opened on Dec 15, 2025

High Memory Consumption (~80GB) with Batch Size=1 on SOC Dataset: Is this expected?

Status: Open.

#76 In QuantumLab-ZY/HamGNN;

· WendyYW opened on Dec 11, 2025

Can universal_Hamiltonian.ckpt be used to predict perturbed structures for subsequent EPC calculations

Status: Open.

#73 In QuantumLab-ZY/HamGNN;

· 3532564593 opened on Nov 8, 2025

Excessive inv_edge_idx error when building graphs for 2D graphene structures using Siesta interface

Status: Open.

#72 In QuantumLab-ZY/HamGNN;

· solar121381 opened on Nov 2, 2025

Memory Overflow During Band Structure Prediction Fine-tuning with Si 3x3x3 Supercell

Status: Open.

#71 In QuantumLab-ZY/HamGNN;

· 3532564593 opened on Oct 28, 2025

Unexpected Band Structure Results and Extremely Low Hamiltonian MAE (9.13e-07) in HamGNN Training for CsPbI3 MD Snapshots

Status: Open.

#70 In QuantumLab-ZY/HamGNN;

· liee11-bit opened on Oct 21, 2025

Issue when installing band_cal_parallel

Status: Open.

#69 In QuantumLab-ZY/HamGNN;

· HongzhenZhong opened on Oct 17, 2025

The direct training on egenvalues

Status: Open.

#66 In QuantumLab-ZY/HamGNN;

· ChenQianA opened on Oct 3, 2025