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 (4) | 10.713 | 5.976 | 28.520 | 90.00 | 93.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.010 | 6.131 | 27.174 | 90.00 | 92.55 | 90.00 | -1186.369 eV | 1.73% | Download CIF |
| MACE-OFF | P21 (4) | 10.565 | 5.868 | 28.187 | 90.00 | 93.85 | 90.00 | -141268.097 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21 (4) | 10.858 | 6.026 | 28.656 | 90.00 | 93.08 | 90.00 | -1180.656 eV | 0.45% | Download CIF |
| GAFF+MACE | P21 (4) | 11.015 | 6.204 | 26.865 | 90.00 | 93.58 | 90.00 | -1186.314 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.682 | 5.980 | 27.494 | 90.00 | 95.53 | 90.00 | -141267.998 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 11.025 | 6.177 | 27.541 | 90.00 | 95.58 | 90.00 | -1180.503 eV | 1.85% | 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.