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) | 9.601 | 11.588 | 12.873 | 90.00 | 130.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.375 | 11.395 | 12.127 | 90.00 | 128.71 | 90.00 | -695.654 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.520 | 11.144 | 12.655 | 90.00 | 130.29 | 90.00 | -109910.555 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 9.606 | 11.632 | 12.918 | 90.00 | 130.69 | 90.00 | -692.468 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.693 | 8.391 | 12.370 | 90.00 | 118.36 | 90.00 | -695.924 eV | 8.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.430 | 7.998 | 12.926 | 90.00 | 115.92 | 90.00 | -109910.163 kJ/mol | 8.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.611 | 8.296 | 13.164 | 90.00 | 115.57 | 90.00 | -691.915 eV | 8.29% | 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.