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) | 8.749 | 15.021 | 15.565 | 90.00 | 123.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.639 | 14.339 | 15.375 | 90.00 | 123.91 | 90.00 | -1152.246 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 8.658 | 14.538 | 15.333 | 90.00 | 123.32 | 90.00 | -139271.068 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 8.733 | 14.995 | 15.590 | 90.00 | 123.16 | 90.00 | -1148.775 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.674 | 14.330 | 15.299 | 90.00 | 123.89 | 90.00 | -1152.261 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.529 | 14.681 | 15.121 | 90.00 | 122.64 | 90.00 | -139270.969 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.632 | 15.296 | 15.534 | 90.00 | 122.53 | 90.00 | -1148.381 eV | 0.64% | 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.