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) | 10.920 | 6.312 | 14.988 | 90.00 | 103.98 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.920 | 6.312 | 14.988 | 90.00 | 103.98 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.993 | 6.230 | 14.829 | 90.00 | 102.86 | 90.00 | -128638.561 kJ/mol | 0.61% | Download CIF |
| UMA | P21/c (14) | 11.139 | 6.434 | 15.219 | 90.00 | 104.41 | 90.00 | -611.753 eV | 0.95% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.920 | 6.312 | 14.988 | 90.00 | 103.98 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.199 | 6.145 | 14.993 | 90.00 | 104.99 | 90.00 | -128638.522 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.194 | 6.364 | 15.523 | 90.00 | 106.67 | 90.00 | -611.554 eV | 1.40% | 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.