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Evaluate different systems using the neural version of ACE

Status: Open.

#16 In cesmix-mit/AtomisticComposableWorkflows;

· emmanuellujan opened on Sep 20, 2022

Should this function be added to InteratomicBasisPotentials.jl?

Status: Open.

#15 In cesmix-mit/AtomisticComposableWorkflows;

· emmanuellujan opened on Sep 20, 2022

Use DFTK.jl to generate Hf+O2 and HfB2+O2 data.

enhancementNew feature or requestNew feature or request

Status: Open.

#14 In cesmix-mit/AtomisticComposableWorkflows;

· emmanuellujan opened on Sep 19, 2022

Validate the physical variables of the MD

enhancementNew feature or requestNew feature or request

Status: Open.

#13 In cesmix-mit/AtomisticComposableWorkflows;

· emmanuellujan opened on Sep 19, 2022

Incorrect energy block calculation of matrix A in fit-snap.jl

Status: Open.

#10 In cesmix-mit/AtomisticComposableWorkflows;

· emmanuellujan opened on Jul 15, 2022

Improve documentation

enhancementNew feature or requestNew feature or request

Status: Open.

#7 In cesmix-mit/AtomisticComposableWorkflows;

· emmanuellujan opened on Jul 11, 2022

Integrating DFTK.jl into the active learning workflow

enhancementNew feature or requestNew feature or request

Status: Open.

#6 In cesmix-mit/AtomisticComposableWorkflows;

· emmanuellujan opened on Jul 8, 2022

Error in run-md-ahfo2-ace-molly.jl

Status: Open.

#5 In cesmix-mit/AtomisticComposableWorkflows;

· emmanuellujan opened on Jul 8, 2022