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) | 13.363 | 24.900 | 7.969 | 90.00 | 98.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.136 | 25.223 | 8.299 | 90.00 | 96.98 | 90.00 | -1828.022 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 13.235 | 24.471 | 7.669 | 90.00 | 98.30 | 90.00 | -181891.535 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 13.372 | 24.913 | 7.971 | 90.00 | 98.59 | 90.00 | -1825.122 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.957 | 25.196 | 8.167 | 90.00 | 94.62 | 90.00 | -1827.688 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.925 | 24.826 | 7.853 | 90.00 | 95.40 | 90.00 | -181891.250 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.002 | 25.120 | 8.063 | 90.00 | 95.42 | 90.00 | -1824.844 eV | 1.09% | 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.