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SPARC-X
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SPARC
Simulation Package for Ab-initio Real-space Calculations
GNU General Public License v3.0
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Added on-the-fly MLFF
#213
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shashikant193
closed
1 month ago
shashikant193
commented
1 month ago
Add on-the-fly MLFF MD feature
Add SOAP descriptor
Enable running MLFF-MD from a trained model, restart of on-the-fly MLFF model
Enable MLFF for orthogonal, non-orthogonal unit cells
Enable MLFF for all boundary conditions including cyclix
Internal energy model based on linear regression
Added MLFF manual
Added MLFF tests
Put tests for mlff, highT, and xc (mgga, exx, vdW) in separate folders in tests