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 | P212121 (19) | 6.381 | 12.282 | 20.515 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.509 | 11.916 | 19.510 | 90.00 | 90.00 | 90.00 | -1072.681 eV | 1.65% | Download CIF |
| MACE-OFF | P212121 (19) | 6.238 | 12.153 | 19.942 | 90.00 | 90.00 | 90.00 | -135011.842 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 6.373 | 12.269 | 20.469 | 90.00 | 90.00 | 90.00 | -1067.403 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.062 | 12.105 | 20.202 | 90.00 | 90.00 | 90.00 | -1072.392 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.932 | 12.323 | 20.420 | 90.00 | 90.00 | 90.00 | -135011.819 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.802 | 12.509 | 21.474 | 90.00 | 90.00 | 90.00 | -1067.301 eV | 2.60% | 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.