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) | 12.118 | 10.636 | 12.118 | 90.00 | 111.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.196 | 10.196 | 12.289 | 90.00 | 108.00 | 90.00 | -968.412 eV | 2.56% | Download CIF |
| MACE-OFF | P21/c (14) | 12.898 | 10.136 | 11.252 | 90.00 | 113.40 | 90.00 | -119818.460 kJ/mol | 3.18% | Download CIF |
| UMA Best | P21/c (14) | 12.123 | 10.637 | 12.120 | 90.00 | 111.93 | 90.00 | -963.877 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.207 | 10.375 | 12.384 | 90.00 | 107.15 | 90.00 | -967.811 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.422 | 10.152 | 11.728 | 90.00 | 110.96 | 90.00 | -119818.088 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.727 | 10.217 | 12.494 | 90.00 | 109.33 | 90.00 | -963.815 eV | 1.95% | 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.