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) | 19.368 | 14.472 | 7.234 | 90.00 | 100.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.629 | 14.189 | 7.041 | 90.00 | 94.92 | 90.00 | -1304.447 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 18.909 | 14.157 | 6.955 | 90.00 | 99.42 | 90.00 | -141474.816 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 19.300 | 14.324 | 7.173 | 90.00 | 99.87 | 90.00 | -1296.610 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.628 | 14.169 | 7.050 | 90.00 | 95.01 | 90.00 | -1304.445 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.814 | 14.121 | 7.014 | 90.00 | 99.53 | 90.00 | -141474.808 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.030 | 14.118 | 7.311 | 90.00 | 97.51 | 90.00 | -1296.253 eV | 1.11% | 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.