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) | 13.509 | 6.214 | 20.982 | 90.00 | 96.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.452 | 6.174 | 20.871 | 90.00 | 96.42 | 90.00 | -1245.069 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 13.155 | 6.113 | 20.732 | 90.00 | 97.52 | 90.00 | -136915.537 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 13.543 | 6.236 | 21.061 | 90.00 | 96.65 | 90.00 | -1237.209 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.126 | 5.789 | 22.172 | 90.00 | 91.34 | 90.00 | -1245.046 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.936 | 5.816 | 22.056 | 90.00 | 93.84 | 90.00 | -136915.519 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.431 | 5.928 | 22.304 | 90.00 | 93.31 | 90.00 | -1237.012 eV | 2.23% | 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.