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) | 6.383 | 22.556 | 9.310 | 90.00 | 92.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.139 | 22.390 | 9.127 | 90.00 | 90.86 | 90.00 | -906.127 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 6.448 | 22.119 | 8.713 | 90.00 | 91.01 | 90.00 | -119554.732 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 6.385 | 22.556 | 9.313 | 90.00 | 92.14 | 90.00 | -901.865 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.153 | 22.354 | 9.118 | 90.00 | 90.76 | 90.00 | -906.100 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.512 | 22.017 | 8.629 | 90.00 | 91.33 | 90.00 | -119554.743 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.529 | 22.245 | 9.165 | 90.00 | 92.48 | 90.00 | -901.850 eV | 0.90% | 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.