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 | P-1 (2) | 6.899 | 7.223 | 31.435 | 93.32 | 93.24 | 93.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.885 | 7.195 | 31.205 | 93.65 | 92.33 | 92.62 | -1047.561 eV | 0.37% | Download CIF |
| MACE-OFF | P-1 (2) | 6.883 | 6.904 | 31.212 | 92.32 | 92.52 | 93.08 | -110510.979 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 6.920 | 7.239 | 31.513 | 93.31 | 93.27 | 93.00 | -1043.210 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.004 | 7.078 | 31.121 | 94.40 | 91.63 | 91.38 | -1047.601 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.853 | 6.948 | 31.099 | 92.18 | 92.81 | 92.98 | -110510.971 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.931 | 7.234 | 31.501 | 93.12 | 92.85 | 92.88 | -1043.121 eV | 0.20% | 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.