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) | 7.766 | 11.137 | 12.715 | 90.00 | 96.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.672 | 10.952 | 12.630 | 90.00 | 96.63 | 90.00 | -763.177 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 7.899 | 10.498 | 12.518 | 90.00 | 96.99 | 90.00 | -91118.338 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 7.767 | 11.141 | 12.714 | 90.00 | 96.44 | 90.00 | -760.464 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.586 | 10.891 | 12.719 | 90.00 | 95.87 | 90.00 | -763.180 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.893 | 10.501 | 12.520 | 90.00 | 96.97 | 90.00 | -91118.338 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.685 | 11.222 | 12.724 | 90.00 | 95.58 | 90.00 | -760.465 eV | 0.40% | 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.