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) | 11.891 | 6.275 | 15.365 | 90.00 | 97.90 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.699 | 6.016 | 15.773 | 90.00 | 98.72 | 90.00 | -821.373 eV | 1.48% | Download CIF |
| MACE-OFF | P21 (4) | 11.672 | 6.122 | 15.244 | 90.00 | 96.58 | 90.00 | -72325.584 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 11.887 | 6.253 | 15.371 | 90.00 | 97.76 | 90.00 | -817.950 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 12.682 | 6.092 | 14.594 | 90.00 | 94.94 | 90.00 | -820.975 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.537 | 6.104 | 14.550 | 90.00 | 94.08 | 90.00 | -72325.510 kJ/mol | 2.60% | Download CIF |
| GAFF+UMA | P21 (4) | 12.698 | 6.193 | 14.644 | 90.00 | 94.61 | 90.00 | -817.872 eV | 2.43% | 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.