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) | 8.709 | 6.828 | 27.365 | 90.00 | 90.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.044 | 6.423 | 26.863 | 90.00 | 91.12 | 90.00 | -1088.340 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 8.492 | 6.705 | 26.803 | 90.00 | 91.30 | 90.00 | -130938.710 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 8.709 | 6.830 | 27.375 | 90.00 | 90.31 | 90.00 | -1084.412 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.350 | 6.466 | 25.515 | 90.00 | 90.36 | 90.00 | -1088.409 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.088 | 6.554 | 25.676 | 90.00 | 92.06 | 90.00 | -130938.553 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.979 | 6.671 | 26.662 | 90.00 | 90.58 | 90.00 | -1084.352 eV | 1.35% | 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.