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) | 9.836 | 10.633 | 17.566 | 90.00 | 92.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.392 | 10.982 | 17.249 | 90.00 | 93.12 | 90.00 | -1225.472 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 9.652 | 10.250 | 17.412 | 90.00 | 91.24 | 90.00 | -140816.895 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 9.840 | 10.634 | 17.569 | 90.00 | 92.34 | 90.00 | -1222.938 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.641 | 10.946 | 17.029 | 90.00 | 94.15 | 90.00 | -1225.181 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.644 | 10.234 | 17.450 | 90.00 | 91.19 | 90.00 | -140816.899 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.955 | 10.761 | 16.901 | 90.00 | 90.74 | 90.00 | -1222.862 eV | 1.18% | 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.