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 | C2/c (15) | 14.438 | 12.382 | 11.047 | 90.00 | 127.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.124 | 11.889 | 10.903 | 90.00 | 126.91 | 90.00 | -1009.769 eV | 2.44% | Download CIF |
| MACE-OFF | C2/c (15) | 13.666 | 12.195 | 10.747 | 90.00 | 126.41 | 90.00 | -124106.310 kJ/mol | 1.68% | Download CIF |
| UMA Best | C2/c (15) | 14.440 | 12.384 | 11.052 | 90.00 | 127.32 | 90.00 | -1001.216 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.502 | 8.921 | 10.473 | 70.64 | 69.32 | 81.37 | -504.707 eV | 20.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.925 | 9.244 | 10.439 | 64.57 | 68.19 | 74.98 | -62052.891 kJ/mol | 20.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.416 | 9.585 | 10.677 | 114.39 | 109.73 | 98.51 | -500.435 eV | 14.80% | 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.