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 (4) | 7.602 | 5.756 | 49.912 | 90.00 | 90.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.199 | 5.821 | 49.674 | 90.00 | 91.82 | 90.00 | -1511.238 eV | 1.30% | Download CIF |
| MACE-OFF | P21 (4) | 7.169 | 5.500 | 49.658 | 90.00 | 90.61 | 90.00 | -133766.873 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21 (4) | 7.432 | 5.706 | 50.057 | 90.00 | 90.27 | 90.00 | -1507.413 eV | 0.57% | Download CIF |
| GAFF+MACE | P21 (4) | 7.203 | 5.707 | 49.868 | 90.00 | 90.54 | 90.00 | -1510.904 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.131 | 5.544 | 50.401 | 90.00 | 98.03 | 90.00 | -133766.778 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P21 (4) | 7.410 | 5.722 | 50.076 | 90.00 | 90.65 | 90.00 | -1507.398 eV | 0.62% | 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.