HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 6.349 | 21.783 | 11.817 | 90.00 | 112.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.264 | 21.393 | 11.655 | 90.00 | 111.56 | 90.00 | -1017.537 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 6.105 | 20.236 | 10.647 | 90.00 | 119.40 | 90.00 | -100599.490 kJ/mol | 4.08% | Download CIF |
| UMA Best | P21/c (14) | 6.331 | 21.757 | 11.781 | 90.00 | 112.86 | 90.00 | -1013.483 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.239 | 21.273 | 11.666 | 90.00 | 111.30 | 90.00 | -1017.566 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.155 | 21.337 | 11.656 | 90.00 | 114.32 | 90.00 | -101932.717 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.298 | 21.697 | 11.822 | 90.00 | 112.11 | 90.00 | -1013.455 eV | 0.28% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.