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) | 11.926 | 17.941 | 18.331 | 90.00 | 124.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.511 | 17.522 | 17.981 | 90.00 | 123.36 | 90.00 | -2048.006 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 11.696 | 17.381 | 18.573 | 90.00 | 124.85 | 90.00 | -208452.460 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 11.928 | 17.944 | 18.333 | 90.00 | 124.25 | 90.00 | -2039.545 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.815 | 18.709 | 16.916 | 90.00 | 119.33 | 90.00 | -2048.712 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.661 | 17.484 | 18.545 | 90.00 | 124.76 | 90.00 | -208452.319 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.822 | 17.939 | 18.321 | 90.00 | 124.00 | 90.00 | -2039.340 eV | 0.18% | 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.