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) | 44.821 | 9.370 | 12.807 | 90.00 | 97.17 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 43.979 | 9.356 | 12.769 | 90.00 | 96.62 | 90.00 | -3719.810 eV | 0.44% | Download CIF |
| MACE-OFF | C2/c (15) | 43.611 | 9.190 | 12.563 | 90.00 | 96.13 | 90.00 | -322710.619 kJ/mol | 1.18% | Download CIF |
| UMA Best | C2/c (15) | 44.831 | 9.371 | 12.813 | 90.00 | 97.14 | 90.00 | -3718.286 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.282 | 12.518 | 22.656 | 96.13 | 101.67 | 90.09 | -1860.598 eV | 32.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.990 | 12.497 | 22.710 | 84.73 | 78.59 | 90.00 | -161355.268 kJ/mol | 33.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.082 | 12.799 | 23.113 | 95.77 | 101.33 | 90.00 | -1858.953 eV | 33.72% | 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.