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) | 12.087 | 11.127 | 15.567 | 90.00 | 119.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.345 | 10.944 | 14.969 | 90.00 | 119.85 | 90.00 | -1169.598 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 12.030 | 11.062 | 15.445 | 90.00 | 119.45 | 90.00 | -131183.704 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 12.092 | 11.128 | 15.570 | 90.00 | 119.22 | 90.00 | -1165.609 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.363 | 10.977 | 14.898 | 90.00 | 120.34 | 90.00 | -1169.623 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.035 | 10.986 | 15.669 | 90.00 | 120.38 | 90.00 | -131183.661 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.143 | 11.051 | 15.865 | 90.00 | 120.70 | 90.00 | -1165.562 eV | 0.65% | 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.