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) | 11.287 | 12.017 | 7.425 | 90.00 | 102.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.194 | 11.544 | 7.365 | 90.00 | 103.45 | 90.00 | -655.814 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.117 | 11.866 | 7.008 | 90.00 | 101.37 | 90.00 | -78665.628 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 11.292 | 12.034 | 7.456 | 90.00 | 102.24 | 90.00 | -652.838 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.998 | 11.074 | 7.602 | 90.00 | 95.35 | 90.00 | -655.766 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.186 | 11.028 | 8.195 | 90.00 | 92.49 | 90.00 | -78665.722 kJ/mol | 5.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.734 | 11.398 | 8.183 | 90.00 | 91.96 | 90.00 | -652.717 eV | 4.36% | 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.