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) | 10.444 | 6.868 | 14.441 | 90.00 | 99.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.828 | 6.527 | 13.277 | 90.00 | 99.63 | 90.00 | -714.327 eV | 3.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.158 | 6.816 | 14.087 | 90.00 | 98.09 | 90.00 | -84843.223 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 10.440 | 6.858 | 14.366 | 90.00 | 99.87 | 90.00 | -711.480 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.132 | 6.612 | 13.287 | 90.00 | 96.03 | 90.00 | -714.157 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.705 | 6.787 | 14.161 | 90.00 | 103.13 | 90.00 | -84843.077 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.027 | 6.873 | 14.549 | 90.00 | 106.34 | 90.00 | -711.072 eV | 1.66% | 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.