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) | 12.050 | 7.029 | 19.830 | 90.00 | 100.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.818 | 7.164 | 19.061 | 90.00 | 100.35 | 90.00 | -1061.593 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 11.726 | 6.794 | 19.851 | 90.00 | 101.01 | 90.00 | -140741.736 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 12.053 | 7.025 | 19.839 | 90.00 | 100.88 | 90.00 | -1057.396 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.817 | 7.193 | 19.109 | 90.00 | 101.19 | 90.00 | -1061.577 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.753 | 6.727 | 19.995 | 90.00 | 101.08 | 90.00 | -140741.740 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.094 | 6.876 | 19.927 | 90.00 | 100.98 | 90.00 | -1057.408 eV | 0.52% | 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.