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) | 15.356 | 7.612 | 23.436 | 90.00 | 129.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.737 | 7.538 | 22.916 | 90.00 | 127.61 | 90.00 | -1370.427 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 14.078 | 7.641 | 21.882 | 90.00 | 124.85 | 90.00 | -159742.938 kJ/mol | 2.97% | Download CIF |
| UMA Best | P21/c (14) | 15.044 | 7.610 | 23.333 | 90.00 | 128.95 | 90.00 | -1364.830 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.824 | 7.475 | 23.270 | 90.00 | 127.45 | 90.00 | -1370.300 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.408 | 7.509 | 22.641 | 90.00 | 126.11 | 90.00 | -159742.521 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.392 | 7.395 | 23.360 | 90.00 | 127.24 | 90.00 | -1364.302 eV | 0.76% | 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.