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) | 3.866 | 26.913 | 10.638 | 90.00 | 90.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.797 | 26.719 | 10.592 | 90.00 | 91.18 | 90.00 | -721.171 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 3.788 | 27.097 | 10.176 | 90.00 | 91.87 | 90.00 | -95028.193 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 3.867 | 26.955 | 10.644 | 90.00 | 90.13 | 90.00 | -718.423 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.791 | 26.315 | 10.662 | 90.00 | 92.86 | 90.00 | -721.040 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.756 | 26.573 | 10.251 | 90.00 | 90.38 | 90.00 | -95028.184 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.793 | 26.685 | 10.578 | 90.00 | 90.00 | 90.00 | -718.386 eV | 0.56% | 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.