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) | 5.324 | 11.513 | 17.815 | 90.00 | 95.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.382 | 11.050 | 17.514 | 90.00 | 94.95 | 90.00 | -698.280 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 5.239 | 11.439 | 17.280 | 90.00 | 96.88 | 90.00 | -94618.988 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 5.327 | 11.525 | 17.820 | 90.00 | 95.17 | 90.00 | -695.059 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.597 | 11.076 | 16.657 | 90.00 | 94.31 | 90.00 | -698.313 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.174 | 11.383 | 17.498 | 90.00 | 98.39 | 90.00 | -94618.904 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.059 | 11.476 | 19.330 | 90.00 | 97.13 | 90.00 | -694.812 eV | 2.48% | 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.