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) | 6.346 | 7.764 | 30.753 | 90.00 | 90.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.356 | 7.497 | 29.609 | 90.00 | 91.32 | 90.00 | -1010.487 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 6.325 | 7.316 | 30.508 | 90.00 | 90.25 | 90.00 | -114425.734 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 6.334 | 7.559 | 30.700 | 90.00 | 90.28 | 90.00 | -1005.765 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.297 | 7.480 | 30.024 | 90.00 | 92.56 | 90.00 | -1010.408 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.051 | 7.620 | 30.572 | 90.00 | 91.73 | 90.00 | -114425.621 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.061 | 7.881 | 30.936 | 90.00 | 91.65 | 90.00 | -1005.559 eV | 1.23% | 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.