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) | 13.494 | 14.658 | 9.622 | 90.00 | 106.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.322 | 14.258 | 9.470 | 90.00 | 104.25 | 90.00 | -1273.994 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 13.362 | 14.362 | 9.121 | 90.00 | 106.84 | 90.00 | -137047.519 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 13.488 | 14.643 | 9.613 | 90.00 | 106.04 | 90.00 | -1268.666 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.384 | 14.142 | 9.591 | 90.00 | 104.76 | 90.00 | -1274.050 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.498 | 14.428 | 9.077 | 90.00 | 107.18 | 90.00 | -137047.488 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.582 | 14.670 | 9.444 | 90.00 | 106.83 | 90.00 | -1268.601 eV | 0.50% | 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.