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) | 7.575 | 8.742 | 10.390 | 90.00 | 90.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.544 | 8.463 | 10.558 | 90.00 | 90.22 | 90.00 | -408.336 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 7.685 | 8.634 | 10.297 | 90.00 | 91.51 | 90.00 | -80586.800 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 7.612 | 8.794 | 10.439 | 90.00 | 90.98 | 90.00 | -406.982 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 7.541 | 8.072 | 10.878 | 90.00 | 90.22 | 90.00 | -408.312 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.719 | 8.246 | 10.492 | 90.00 | 90.82 | 90.00 | -80586.857 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21 (4) | 7.757 | 8.428 | 10.817 | 90.00 | 92.03 | 90.00 | -406.902 eV | 1.78% | 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.