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) | 6.912 | 25.854 | 8.236 | 90.00 | 119.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.279 | 25.304 | 8.247 | 90.00 | 123.20 | 90.00 | -841.124 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 6.874 | 25.279 | 8.284 | 90.00 | 120.93 | 90.00 | -101293.581 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 7.009 | 26.049 | 8.247 | 90.00 | 120.50 | 90.00 | -839.678 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.612 | 23.852 | 7.847 | 90.00 | 120.99 | 90.00 | -841.561 eV | 3.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.978 | 24.544 | 8.177 | 90.00 | 118.97 | 90.00 | -101293.670 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.103 | 25.376 | 8.142 | 90.00 | 119.14 | 90.00 | -839.632 eV | 1.04% | 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.