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) | 6.137 | 9.217 | 15.323 | 90.00 | 99.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.130 | 9.192 | 15.293 | 90.00 | 99.50 | 90.00 | -546.069 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.299 | 8.701 | 15.137 | 90.00 | 99.40 | 90.00 | -98153.455 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 6.139 | 9.219 | 15.357 | 90.00 | 99.61 | 90.00 | -544.070 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.012 | 9.500 | 14.799 | 90.00 | 96.67 | 90.00 | -546.053 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.953 | 9.426 | 14.506 | 90.00 | 96.27 | 90.00 | -98153.357 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.049 | 9.446 | 15.084 | 90.00 | 98.43 | 90.00 | -543.997 eV | 1.03% | 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.