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) | 9.045 | 10.920 | 14.429 | 90.00 | 103.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.647 | 10.474 | 13.644 | 90.00 | 102.12 | 90.00 | -891.128 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 8.908 | 10.463 | 14.132 | 90.00 | 103.08 | 90.00 | -121855.718 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 9.045 | 10.819 | 14.413 | 90.00 | 103.23 | 90.00 | -880.144 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.639 | 10.491 | 13.634 | 90.00 | 102.26 | 90.00 | -891.124 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.888 | 10.581 | 14.037 | 90.00 | 103.32 | 90.00 | -121855.724 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.999 | 10.814 | 14.242 | 90.00 | 103.35 | 90.00 | -880.543 eV | 0.47% | 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.