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) | 8.998 | 10.816 | 16.553 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.632 | 10.154 | 16.918 | 90.00 | 90.00 | 90.00 | -1164.780 eV | 2.07% | Download CIF |
| MACE-OFF | P212121 (19) | 8.839 | 10.614 | 16.503 | 90.00 | 90.00 | 90.00 | -123147.111 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 9.000 | 10.817 | 16.557 | 90.00 | 90.00 | 90.00 | -1156.443 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.627 | 10.150 | 16.932 | 90.00 | 90.00 | 90.00 | -1164.783 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.912 | 10.544 | 16.556 | 90.00 | 90.00 | 90.00 | -123147.025 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.018 | 10.716 | 16.619 | 90.00 | 90.00 | 90.00 | -1156.365 eV | 0.26% | 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.