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) | 3.905 | 17.841 | 11.066 | 90.00 | 97.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.837 | 17.494 | 10.627 | 90.00 | 98.48 | 90.00 | -501.346 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 3.848 | 17.645 | 11.017 | 90.00 | 96.57 | 90.00 | -64199.620 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 3.907 | 17.854 | 11.072 | 90.00 | 97.58 | 90.00 | -498.531 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.928 | 17.384 | 10.386 | 90.00 | 97.69 | 90.00 | -501.328 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.953 | 16.955 | 10.720 | 90.00 | 95.45 | 90.00 | -64199.654 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.028 | 17.078 | 10.665 | 90.00 | 95.19 | 90.00 | -498.455 eV | 2.07% | 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.