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) | 15.473 | 15.483 | 7.159 | 90.00 | 94.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.456 | 15.771 | 7.523 | 90.00 | 98.90 | 90.00 | -1170.754 eV | 2.67% | Download CIF |
| MACE-OFF Best | P21/c (14) | 15.363 | 15.458 | 7.066 | 90.00 | 93.53 | 90.00 | -128612.101 kJ/mol | 0.44% | Download CIF |
| UMA | P21/c (14) | 15.580 | 15.533 | 7.265 | 90.00 | 94.83 | 90.00 | -1165.178 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.410 | 15.844 | 7.498 | 90.00 | 99.08 | 90.00 | -1170.811 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.008 | 15.155 | 6.911 | 90.00 | 94.30 | 90.00 | -128612.243 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.166 | 15.239 | 7.236 | 90.00 | 94.92 | 90.00 | -1165.145 eV | 1.24% | 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.