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) | 15.028 | 10.774 | 10.046 | 90.00 | 101.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.742 | 10.988 | 9.951 | 90.00 | 103.68 | 90.00 | -1063.373 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 14.389 | 10.598 | 9.980 | 90.00 | 99.39 | 90.00 | -114211.488 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 14.837 | 10.796 | 9.954 | 90.00 | 100.15 | 90.00 | -1059.567 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.378 | 11.128 | 10.028 | 90.00 | 102.95 | 90.00 | -1063.377 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.680 | 10.878 | 10.085 | 90.00 | 99.39 | 90.00 | -114211.505 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.972 | 11.079 | 10.120 | 90.00 | 99.46 | 90.00 | -1059.432 eV | 1.93% | 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.