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) | 8.722 | 7.987 | 39.508 | 90.00 | 95.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.488 | 7.723 | 39.237 | 90.00 | 93.27 | 90.00 | -1820.609 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 8.565 | 7.924 | 39.022 | 90.00 | 94.58 | 90.00 | -185509.415 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 8.724 | 7.989 | 39.518 | 90.00 | 95.03 | 90.00 | -1814.972 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.374 | 7.752 | 39.534 | 90.00 | 93.03 | 90.00 | -1820.642 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.332 | 8.055 | 39.737 | 90.00 | 94.16 | 90.00 | -185509.344 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.467 | 8.062 | 40.144 | 90.00 | 94.71 | 90.00 | -1814.881 eV | 0.94% | 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.