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) | 7.508 | 10.164 | 16.398 | 90.00 | 112.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.262 | 10.039 | 16.250 | 90.00 | 110.92 | 90.00 | -803.665 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.430 | 10.043 | 16.191 | 90.00 | 112.42 | 90.00 | -93126.042 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 7.511 | 10.166 | 16.405 | 90.00 | 112.07 | 90.00 | -800.810 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.146 | 9.741 | 16.591 | 90.00 | 108.64 | 90.00 | -803.597 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.210 | 9.837 | 16.596 | 90.00 | 111.15 | 90.00 | -93125.981 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.421 | 9.915 | 16.655 | 90.00 | 109.72 | 90.00 | -800.622 eV | 1.08% | 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.