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) | 12.989 | 6.512 | 21.385 | 90.00 | 119.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.868 | 6.412 | 19.755 | 90.00 | 117.26 | 90.00 | -1026.939 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 12.383 | 6.460 | 20.703 | 90.00 | 117.47 | 90.00 | -132576.080 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 12.992 | 6.514 | 21.389 | 90.00 | 119.81 | 90.00 | -1019.848 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.237 | 6.270 | 20.575 | 90.00 | 120.92 | 90.00 | -1026.842 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.608 | 6.395 | 20.761 | 90.00 | 118.23 | 90.00 | -132576.053 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.368 | 6.290 | 21.243 | 90.00 | 120.39 | 90.00 | -1019.846 eV | 1.22% | 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.