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) | 5.769 | 7.230 | 41.480 | 90.00 | 93.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.782 | 7.103 | 41.134 | 90.00 | 91.86 | 90.00 | -1209.449 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 5.683 | 7.083 | 41.128 | 90.00 | 93.13 | 90.00 | -135337.057 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 5.761 | 7.280 | 41.440 | 90.00 | 93.40 | 90.00 | -1202.916 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.771 | 7.143 | 40.931 | 90.00 | 92.00 | 90.00 | -1209.410 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.633 | 7.079 | 40.980 | 90.00 | 94.19 | 90.00 | -135337.123 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.669 | 7.441 | 41.372 | 90.00 | 94.60 | 90.00 | -1202.771 eV | 0.93% | 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.