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) | 9.703 | 7.588 | 14.829 | 90.00 | 116.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.664 | 7.518 | 14.727 | 90.00 | 113.42 | 90.00 | -564.334 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 9.270 | 8.183 | 14.445 | 90.00 | 117.26 | 90.00 | -113537.001 kJ/mol | 2.53% | Download CIF |
| UMA Best | P21/c (14) | 9.819 | 7.678 | 14.998 | 90.00 | 117.02 | 90.00 | -570.426 eV | 0.61% | Download CIF |
| GAFF+MACE | P21 (4) | 9.141 | 7.370 | 15.259 | 90.00 | 106.99 | 90.00 | -564.444 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.305 | 8.144 | 13.149 | 90.00 | 101.63 | 90.00 | -113536.992 kJ/mol | 5.19% | Download CIF |
| GAFF+UMA | P21 (4) | 9.904 | 7.573 | 13.812 | 90.00 | 101.98 | 90.00 | -570.412 eV | 2.89% | 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.