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) | 5.196 | 11.064 | 7.758 | 90.00 | 112.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.039 | 10.689 | 7.303 | 90.00 | 108.47 | 90.00 | -251.459 eV | 2.39% | Download CIF |
| MACE-OFF | P21/c (14) | 5.117 | 10.394 | 7.590 | 90.00 | 112.40 | 90.00 | -47228.941 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 5.184 | 11.016 | 7.725 | 90.00 | 111.99 | 90.00 | -251.781 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.023 | 10.511 | 7.357 | 90.00 | 107.65 | 90.00 | -251.463 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.164 | 10.185 | 7.705 | 90.00 | 113.13 | 90.00 | -47228.926 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.189 | 10.919 | 7.792 | 90.00 | 112.44 | 90.00 | -251.771 eV | 0.34% | 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.