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LAMMPS-MLIAP with MACE (v0.3.15, total charge embeddings) crashes on Kokkos GPU: "compute_forces failure"

Status: Open.

#1426 In ACEsuit/mace;

· Wang-Zhiwei24 opened on Mar 30, 2026

(Optionally) Expose edge_forces and edge_index as MACECalculator (etc.) results for downstream statistics (thermal-conductivity)

Status: Open.

#1424 In ACEsuit/mace;

· harveydevereux opened on Mar 25, 2026

How to finetune with charged dataset

Status: Open.

#1423 In ACEsuit/mace;

· kaijiz opened on Mar 25, 2026

mace_run_train aborts when batch_size exceeds training set size

Status: Open.

#1422 In ACEsuit/mace;

· pdobbelaere opened on Mar 24, 2026

Issues while converting *.model to *.pt for CPU version of code

Status: Open.

#1419 In ACEsuit/mace;

· spriti523 opened on Mar 20, 2026

Interaction layer 'avg_num_neighbors' is not a Torch buffer.

Status: Open.

#1415 In ACEsuit/mace;

· pdobbelaere opened on Mar 18, 2026

error_table parameter is overwritten for specific loss

Status: Open.

#1412 In ACEsuit/mace;

· alinelena opened on Mar 17, 2026

MACE-POLAR-1 in LAMMPS-MLIAP: KeyError: 'fermi level'

Status: Open.

#1409 In ACEsuit/mace;

· cwalker7 opened on Mar 13, 2026

MACE model download fails on CI

Status: Open.

#1405 In ACEsuit/mace;

· ceriottm opened on Mar 12, 2026

Incompatible Requirements

Status: Open.

#1403 In ACEsuit/mace;

· imagdau opened on Mar 9, 2026

Setup_wandb() fails with "Object of type function is not JSON serializable" when logging args

Status: Open.

#1401 In ACEsuit/mace;

· Pragalbhv opened on Mar 7, 2026

Hardcoded force loss calculation causes crashes and computational inefficiency

Status: Open.

#1385 In ACEsuit/mace;

· matteotolloso opened on Feb 27, 2026