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) | 11.864 | 8.768 | 20.969 | 90.00 | 117.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.106 | 8.396 | 21.597 | 90.00 | 119.45 | 90.00 | -1308.296 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 11.771 | 8.763 | 20.356 | 90.00 | 116.83 | 90.00 | -153275.239 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 11.874 | 8.773 | 20.977 | 90.00 | 117.65 | 90.00 | -1302.222 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.214 | 8.248 | 21.864 | 90.00 | 120.35 | 90.00 | -1308.296 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.169 | 8.510 | 20.793 | 90.00 | 119.85 | 90.00 | -153275.142 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.401 | 8.343 | 21.946 | 90.00 | 121.33 | 90.00 | -1301.895 eV | 2.68% | 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.