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) | 8.766 | 8.732 | 22.469 | 90.00 | 91.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.617 | 8.586 | 22.037 | 90.00 | 90.22 | 90.00 | -1102.919 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 8.681 | 8.334 | 22.373 | 90.00 | 90.95 | 90.00 | -126902.048 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 8.775 | 8.697 | 22.494 | 90.00 | 91.60 | 90.00 | -1099.320 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.654 | 8.626 | 21.902 | 90.00 | 90.49 | 90.00 | -1102.913 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.743 | 8.314 | 22.007 | 90.00 | 91.55 | 90.00 | -126902.121 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.814 | 8.551 | 22.235 | 90.00 | 91.91 | 90.00 | -1099.212 eV | 0.62% | 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.