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) | 10.069 | 22.477 | 10.218 | 90.00 | 112.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.757 | 21.755 | 10.142 | 90.00 | 111.59 | 90.00 | -1298.138 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 9.978 | 21.852 | 10.137 | 90.00 | 112.30 | 90.00 | -165804.607 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 10.071 | 22.483 | 10.221 | 90.00 | 112.66 | 90.00 | -1290.622 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.888 | 21.138 | 10.117 | 90.00 | 111.70 | 90.00 | -1298.050 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.113 | 21.194 | 9.994 | 90.00 | 112.62 | 90.00 | -165804.467 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.207 | 21.477 | 10.093 | 90.00 | 112.20 | 90.00 | -1290.584 eV | 1.22% | 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.