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 (4) | 8.384 | 20.047 | 14.051 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.387 | 20.077 | 13.981 | 90.00 | 95.24 | 90.00 | -1598.722 eV | 0.16% | Download CIF |
| MACE-OFF | P21 (4) | 8.235 | 19.795 | 14.124 | 90.00 | 95.06 | 90.00 | -174404.203 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21 (4) | 8.383 | 20.045 | 14.048 | 90.00 | 94.81 | 90.00 | -1590.609 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 8.560 | 20.496 | 13.460 | 90.00 | 93.31 | 90.00 | -1598.824 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.120 | 19.897 | 13.985 | 90.00 | 95.08 | 90.00 | -174404.320 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21 (4) | 8.272 | 20.507 | 13.876 | 90.00 | 93.62 | 90.00 | -1590.493 eV | 0.92% | 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.