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/c (14) | 5.507 | 9.068 | 12.467 | 90.00 | 113.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.279 | 8.712 | 13.119 | 90.00 | 112.82 | 90.00 | -352.992 eV | 2.30% | Download CIF |
| MACE-OFF | P21/c (14) | 5.847 | 8.120 | 12.547 | 90.00 | 112.60 | 90.00 | -66899.753 kJ/mol | 2.98% | Download CIF |
| UMA Best | P21/c (14) | 5.603 | 9.276 | 12.724 | 90.00 | 114.20 | 90.00 | -352.475 eV | 1.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.573 | 11.779 | 7.700 | 90.00 | 101.71 | 90.00 | -352.534 eV | 15.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.630 | 11.315 | 8.040 | 90.00 | 111.60 | 90.00 | -66899.303 kJ/mol | 13.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.092 | 11.279 | 9.034 | 90.00 | 103.53 | 90.00 | -352.035 eV | 11.36% | 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.