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) | 10.007 | 23.043 | 9.405 | 90.00 | 110.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.888 | 22.830 | 9.427 | 90.00 | 110.90 | 90.00 | -1373.579 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 9.607 | 22.750 | 9.236 | 90.00 | 108.76 | 90.00 | -143439.668 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 9.972 | 22.989 | 9.370 | 90.00 | 110.72 | 90.00 | -1371.017 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.859 | 23.252 | 9.573 | 90.00 | 112.99 | 90.00 | -1373.525 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.061 | 22.856 | 9.394 | 90.00 | 112.26 | 90.00 | -143438.949 kJ/mol | 0.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.112 | 23.144 | 9.352 | 90.00 | 110.80 | 90.00 | -1370.416 eV | 0.34% | 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.