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) | 12.185 | 7.017 | 14.044 | 90.00 | 116.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.112 | 6.881 | 14.229 | 90.00 | 120.35 | 90.00 | -709.470 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 11.857 | 6.915 | 13.737 | 90.00 | 115.18 | 90.00 | -91000.438 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 12.186 | 7.015 | 14.038 | 90.00 | 116.76 | 90.00 | -706.171 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.068 | 6.737 | 14.376 | 90.00 | 118.93 | 90.00 | -709.204 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.074 | 6.732 | 13.546 | 90.00 | 114.73 | 90.00 | -91000.316 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.203 | 6.882 | 13.867 | 90.00 | 116.32 | 90.00 | -706.164 eV | 0.59% | 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.