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) | 6.795 | 18.326 | 14.123 | 90.00 | 113.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.303 | 18.317 | 14.390 | 90.00 | 110.79 | 90.00 | -1110.301 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 6.662 | 17.940 | 13.545 | 90.00 | 113.99 | 90.00 | -116139.059 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 6.789 | 18.274 | 13.911 | 90.00 | 114.25 | 90.00 | -1106.503 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.694 | 17.704 | 14.470 | 90.00 | 115.10 | 90.00 | -1109.477 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.770 | 17.530 | 14.330 | 90.00 | 115.85 | 90.00 | -116137.413 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.893 | 17.521 | 14.425 | 90.00 | 115.37 | 90.00 | -1106.296 eV | 1.47% | 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.