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) | 17.081 | 6.181 | 22.091 | 90.00 | 124.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.076 | 6.284 | 21.749 | 90.00 | 123.21 | 90.00 | -1321.756 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 16.881 | 6.086 | 21.437 | 90.00 | 124.35 | 90.00 | -120891.121 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 17.092 | 6.185 | 22.105 | 90.00 | 124.58 | 90.00 | -1315.433 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.077 | 6.223 | 22.091 | 90.00 | 124.20 | 90.00 | -1321.580 eV | 0.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.767 | 6.219 | 21.722 | 90.00 | 124.96 | 90.00 | -120890.908 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.016 | 6.226 | 22.169 | 90.00 | 124.36 | 90.00 | -1315.331 eV | 0.26% | 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.