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) | 12.810 | 4.645 | 18.340 | 90.00 | 99.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.650 | 4.764 | 18.387 | 90.00 | 93.22 | 90.00 | -703.056 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.974 | 4.391 | 18.687 | 90.00 | 98.59 | 90.00 | -113044.696 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 12.994 | 4.692 | 18.543 | 90.00 | 99.24 | 90.00 | -701.010 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.160 | 3.985 | 21.692 | 90.00 | 102.21 | 90.00 | -702.529 eV | 6.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.131 | 3.789 | 21.042 | 90.00 | 103.62 | 90.00 | -113044.648 kJ/mol | 6.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.376 | 4.047 | 21.523 | 90.00 | 104.09 | 90.00 | -700.810 eV | 6.22% | 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.