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) | 10.220 | 9.204 | 15.289 | 90.00 | 131.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.898 | 9.173 | 14.773 | 90.00 | 129.85 | 90.00 | -731.185 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 9.924 | 8.965 | 14.604 | 90.00 | 131.48 | 90.00 | -89257.168 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 10.123 | 9.138 | 15.161 | 90.00 | 131.74 | 90.00 | -728.207 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.510 | 8.490 | 14.501 | 90.00 | 126.81 | 90.00 | -731.213 eV | 3.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.968 | 8.883 | 14.712 | 90.00 | 131.89 | 90.00 | -89257.179 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.160 | 9.028 | 15.154 | 90.00 | 131.47 | 90.00 | -728.203 eV | 0.60% | 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.