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) | 6.299 | 19.711 | 14.744 | 90.00 | 90.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.299 | 18.698 | 14.601 | 90.00 | 93.06 | 90.00 | -1178.123 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 6.189 | 19.564 | 14.279 | 90.00 | 90.91 | 90.00 | -134787.925 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 6.288 | 19.721 | 14.679 | 90.00 | 90.98 | 90.00 | -1173.222 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.276 | 18.676 | 14.644 | 90.00 | 93.79 | 90.00 | -1178.076 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.082 | 19.496 | 14.239 | 90.00 | 91.70 | 90.00 | -134788.072 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.220 | 19.449 | 14.858 | 90.00 | 91.72 | 90.00 | -1173.077 eV | 0.65% | 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.