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) | 12.463 | 5.793 | 21.481 | 90.00 | 100.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.165 | 5.520 | 21.041 | 90.00 | 102.39 | 90.00 | -1040.086 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.241 | 5.593 | 21.187 | 90.00 | 101.02 | 90.00 | -104207.531 kJ/mol | 1.17% | Download CIF |
| UMA | P21/c (14) | 12.394 | 5.720 | 21.373 | 90.00 | 100.52 | 90.00 | -1035.987 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.174 | 5.543 | 21.143 | 90.00 | 101.87 | 90.00 | -1039.988 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.190 | 5.610 | 21.104 | 90.00 | 101.12 | 90.00 | -104207.536 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.394 | 5.746 | 21.375 | 90.00 | 100.40 | 90.00 | -1035.935 eV | 0.32% | 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.