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) | 11.820 | 6.162 | 20.645 | 90.00 | 118.60 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.820 | 6.162 | 20.645 | 90.00 | 118.60 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.159 | 6.077 | 20.236 | 90.00 | 122.48 | 90.00 | -179195.910 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 11.924 | 6.254 | 20.920 | 90.00 | 117.09 | 90.00 | -765.203 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.820 | 6.162 | 20.645 | 90.00 | 118.60 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.176 | 6.069 | 20.251 | 90.00 | 123.59 | 90.00 | -179195.938 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.112 | 6.293 | 20.831 | 90.00 | 119.19 | 90.00 | -765.158 eV | 0.97% | 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.