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) | 8.172 | 7.179 | 24.921 | 90.00 | 99.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.864 | 7.071 | 24.699 | 90.00 | 99.89 | 90.00 | -920.962 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 8.017 | 6.937 | 24.147 | 90.00 | 99.95 | 90.00 | -114211.944 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 8.129 | 7.090 | 24.895 | 90.00 | 99.64 | 90.00 | -917.813 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.864 | 7.059 | 24.735 | 90.00 | 101.55 | 90.00 | -920.893 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.001 | 6.958 | 24.170 | 90.00 | 99.35 | 90.00 | -114211.917 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.042 | 7.110 | 25.098 | 90.00 | 98.29 | 90.00 | -917.550 eV | 0.68% | 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.