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) | 12.132 | 5.250 | 14.966 | 90.00 | 93.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.074 | 5.252 | 14.992 | 90.00 | 95.13 | 90.00 | -630.671 eV | 0.28% | Download CIF |
| MACE-OFF | P21 (4) | 11.991 | 5.157 | 14.820 | 90.00 | 93.56 | 90.00 | -65492.542 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21 (4) | 12.139 | 5.252 | 14.976 | 90.00 | 93.36 | 90.00 | -628.767 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 12.557 | 5.045 | 15.072 | 90.00 | 95.81 | 90.00 | -630.553 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.469 | 4.993 | 14.706 | 90.00 | 93.92 | 90.00 | -65492.428 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21 (4) | 12.631 | 5.084 | 14.936 | 90.00 | 94.59 | 90.00 | -628.584 eV | 1.36% | 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.