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) | 7.416 | 7.124 | 14.111 | 90.00 | 95.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.144 | 7.270 | 13.871 | 90.00 | 97.30 | 90.00 | -525.249 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 7.333 | 7.063 | 14.056 | 90.00 | 94.91 | 90.00 | -70107.584 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 7.420 | 7.126 | 14.128 | 90.00 | 95.22 | 90.00 | -524.765 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.304 | 7.155 | 13.555 | 90.00 | 92.25 | 90.00 | -525.107 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.441 | 6.945 | 14.062 | 90.00 | 93.12 | 90.00 | -70107.555 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.737 | 6.981 | 14.149 | 90.00 | 94.06 | 90.00 | -524.728 eV | 1.21% | 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.