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Using Filters in ASE

Status: Open.

#30 In general-molecular-simulations/so3lr;

· TelosAero opened on Dec 16, 2025

After installing ASE, when I tried to perform an NPT simulation using SO3LR, I encountered the following error message.

Status: Open.

#29 In general-molecular-simulations/so3lr;

· fanhuj opened on Dec 1, 2025

Can SO3LR apply constraints to atoms?

Status: Open.

#26 In general-molecular-simulations/so3lr;

· fanhuj opened on Oct 10, 2025

When I run a periodic simulation of water, the output file always shows “Neighbor list overflowed, reallocating”.Both NVT and NPT simulations show this message.

Status: Open.

#25 In general-molecular-simulations/so3lr;

· fanhuj opened on Sep 24, 2025

Regression in main branch: So3lrCalculator fails for periodic systems

Status: Open.

#23 In general-molecular-simulations/so3lr;

· isandom opened on Jul 10, 2025

Error during evaluating model using command evaluate_so3krates_sparse_on

Status: Open.

#10 In general-molecular-simulations/so3lr;

· AntonCh-G opened on Dec 26, 2024

Impossible to make prediction on dataset with different size molecules using the ASE calculator

Status: Open.

#9 In general-molecular-simulations/so3lr;

· AntonCh-G opened on Dec 26, 2024

i-pi calculator

Status: Open.

#5 In general-molecular-simulations/so3lr;

· sirmarcel opened on Oct 30, 2024

Functionality to allow for finetuning

Status: Open.

#3 In general-molecular-simulations/so3lr;

· asoyemi1 opened on Oct 12, 2024

ValueError: vmap got inconsistent sizes for array axes to be mapped

Status: Open.

#2 In general-molecular-simulations/so3lr;

· lamthuy opened on Oct 10, 2024

PyPI Package

Status: Open.

#1 In general-molecular-simulations/so3lr;

· jevandezande opened on Oct 9, 2024