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) | 7.190 | 8.836 | 25.555 | 90.00 | 94.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.451 | 9.182 | 25.881 | 90.00 | 95.63 | 90.00 | -1060.574 eV | 2.69% | Download CIF |
| MACE-OFF | P21/c (14) | 7.270 | 8.523 | 25.350 | 90.00 | 92.68 | 90.00 | -175890.890 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 7.214 | 8.861 | 25.601 | 90.00 | 94.32 | 90.00 | -1054.522 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.393 | 9.255 | 25.937 | 90.00 | 96.04 | 90.00 | -1060.615 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.244 | 8.531 | 25.433 | 90.00 | 92.27 | 90.00 | -175890.872 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.789 | 9.062 | 26.770 | 90.00 | 93.33 | 90.00 | -1054.382 eV | 2.25% | 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.