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) | 12.453 | 6.328 | 26.349 | 90.00 | 93.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.406 | 6.546 | 25.030 | 90.00 | 96.73 | 90.00 | -1410.824 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.167 | 6.264 | 26.066 | 90.00 | 94.06 | 90.00 | -141425.907 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 12.427 | 6.317 | 26.320 | 90.00 | 93.96 | 90.00 | -1404.508 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.344 | 5.419 | 29.235 | 90.00 | 92.22 | 90.00 | -1410.182 eV | 4.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.349 | 5.343 | 28.871 | 90.00 | 90.30 | 90.00 | -141425.919 kJ/mol | 4.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.413 | 5.553 | 29.026 | 90.00 | 91.44 | 90.00 | -1404.201 eV | 4.01% | 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.