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) | 11.617 | 15.355 | 7.641 | 90.00 | 105.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.370 | 14.717 | 7.164 | 90.00 | 104.75 | 90.00 | -827.405 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.319 | 15.149 | 7.424 | 90.00 | 103.81 | 90.00 | -105327.996 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 11.475 | 15.281 | 7.594 | 90.00 | 105.03 | 90.00 | -823.056 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.735 | 14.245 | 7.215 | 90.00 | 105.37 | 90.00 | -827.392 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.929 | 13.681 | 7.587 | 90.00 | 106.06 | 90.00 | -105327.813 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.129 | 14.079 | 7.660 | 90.00 | 106.50 | 90.00 | -822.816 eV | 2.21% | 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.