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 (4) | 6.512 | 6.821 | 13.045 | 90.00 | 93.72 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.184 | 6.773 | 12.769 | 90.00 | 91.19 | 90.00 | -413.086 eV | 1.54% | Download CIF |
| MACE-OFF | P21 (4) | 6.319 | 6.766 | 12.629 | 90.00 | 91.49 | 90.00 | -56506.407 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 6.515 | 6.826 | 13.051 | 90.00 | 93.71 | 90.00 | -410.546 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.255 | 6.752 | 12.948 | 90.00 | 90.07 | 90.00 | -413.015 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.322 | 6.693 | 13.087 | 90.00 | 90.00 | 90.00 | -56506.300 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 6.501 | 6.781 | 13.268 | 90.00 | 92.03 | 90.00 | -410.502 eV | 0.57% | 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.