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Added on-the-fly MLFF #213

Merged
merged 1 commit into from
Aug 12, 2024
Merged

Added on-the-fly MLFF #213

merged 1 commit into from
Aug 12, 2024

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shashikant193
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  1. Add on-the-fly MLFF MD feature
  2. Add SOAP descriptor
  3. Enable running MLFF-MD from a trained model, restart of on-the-fly MLFF model
  4. Enable MLFF for orthogonal, non-orthogonal unit cells
  5. Enable MLFF for all boundary conditions including cyclix
  6. Internal energy model based on linear regression
  7. Added MLFF manual
  8. Added MLFF tests
  9. Put tests for mlff, highT, and xc (mgga, exx, vdW) in separate folders in tests

@phanish-suryanarayana phanish-suryanarayana merged commit 2e2262c into SPARC-X:master Aug 12, 2024
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@shashikant193 @phanish-suryanarayana