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) | 7.983 | 15.614 | 13.405 | 90.00 | 100.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.396 | 16.226 | 12.440 | 90.00 | 98.93 | 90.00 | -1072.685 eV | 3.23% | Download CIF |
| MACE-OFF | P21/c (14) | 7.570 | 15.555 | 12.920 | 90.00 | 98.25 | 90.00 | -122336.380 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 7.888 | 15.525 | 13.265 | 90.00 | 99.51 | 90.00 | -1067.512 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.331 | 16.255 | 12.402 | 90.00 | 97.13 | 90.00 | -1072.431 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.550 | 15.474 | 12.935 | 90.00 | 97.11 | 90.00 | -122336.374 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.883 | 15.210 | 13.307 | 90.00 | 97.02 | 90.00 | -1067.557 eV | 1.09% | 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.