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) | 7.630 | 29.310 | 8.960 | 90.00 | 93.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.627 | 29.412 | 8.580 | 90.00 | 90.95 | 90.00 | -1344.836 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.412 | 28.774 | 8.769 | 90.00 | 92.24 | 90.00 | -119148.090 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 7.632 | 29.320 | 8.963 | 90.00 | 93.56 | 90.00 | -1339.165 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.455 | 28.915 | 8.949 | 90.00 | 91.87 | 90.00 | -1344.384 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.451 | 28.601 | 8.865 | 90.00 | 93.27 | 90.00 | -119148.085 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.539 | 28.707 | 9.079 | 90.00 | 94.00 | 90.00 | -1338.971 eV | 0.80% | 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.