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) | 8.501 | 24.492 | 7.783 | 90.00 | 115.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.340 | 24.710 | 7.572 | 90.00 | 115.92 | 90.00 | -934.237 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 8.525 | 22.181 | 7.450 | 90.00 | 112.08 | 90.00 | -98784.504 kJ/mol | 2.66% | Download CIF |
| UMA Best | P21/c (14) | 8.472 | 24.451 | 7.759 | 90.00 | 115.57 | 90.00 | -930.798 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.387 | 24.642 | 7.586 | 90.00 | 116.20 | 90.00 | -934.205 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.316 | 24.071 | 7.586 | 90.00 | 115.28 | 90.00 | -99784.396 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.470 | 24.445 | 7.753 | 90.00 | 115.54 | 90.00 | -930.792 eV | 0.16% | 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.