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) | 4.463 | 26.082 | 8.701 | 90.00 | 108.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.601 | 25.623 | 8.544 | 90.00 | 103.74 | 90.00 | -616.319 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 4.493 | 25.568 | 8.813 | 90.00 | 111.24 | 90.00 | -94794.175 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 4.464 | 26.097 | 8.705 | 90.00 | 108.50 | 90.00 | -614.448 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.642 | 25.746 | 9.835 | 90.00 | 91.36 | 90.00 | -616.560 eV | 7.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.206 | 25.381 | 9.264 | 90.00 | 104.84 | 90.00 | -94794.096 kJ/mol | 2.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.047 | 26.694 | 9.270 | 90.00 | 100.39 | 90.00 | -614.296 eV | 3.78% | 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.