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) | 12.995 | 9.360 | 10.164 | 90.00 | 108.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.337 | 9.877 | 9.831 | 90.00 | 105.81 | 90.00 | -775.181 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 12.857 | 9.096 | 9.833 | 90.00 | 108.19 | 90.00 | -150300.996 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 13.159 | 9.456 | 10.251 | 90.00 | 108.62 | 90.00 | -774.520 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.253 | 9.926 | 9.896 | 90.00 | 106.86 | 90.00 | -775.066 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.769 | 9.117 | 9.784 | 90.00 | 107.60 | 90.00 | -150301.001 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 10.199 | 9.578 | 13.067 | 90.00 | 108.82 | 90.00 | -774.507 eV | 8.76% | 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.