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) | 13.438 | 14.490 | 15.826 | 90.00 | 123.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.978 | 14.065 | 15.486 | 90.00 | 122.80 | 90.00 | -1670.931 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 13.318 | 14.305 | 15.489 | 90.00 | 124.06 | 90.00 | -191192.004 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 13.444 | 14.494 | 15.831 | 90.00 | 123.67 | 90.00 | -1661.115 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.937 | 13.934 | 15.398 | 90.00 | 121.67 | 90.00 | -1670.939 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.336 | 14.392 | 15.103 | 90.00 | 123.30 | 90.00 | -191192.022 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.510 | 14.528 | 15.304 | 90.00 | 123.09 | 90.00 | -1661.147 eV | 0.74% | 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.