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) | 9.454 | 21.390 | 10.709 | 90.00 | 94.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.878 | 20.896 | 10.475 | 90.00 | 90.62 | 90.00 | -1472.529 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 9.411 | 21.284 | 10.512 | 90.00 | 95.94 | 90.00 | -164367.740 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 9.539 | 21.530 | 10.766 | 90.00 | 94.83 | 90.00 | -1467.455 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.882 | 20.883 | 10.506 | 90.00 | 91.16 | 90.00 | -1472.508 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.425 | 21.342 | 10.410 | 90.00 | 95.65 | 90.00 | -164367.684 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.554 | 21.549 | 10.614 | 90.00 | 94.75 | 90.00 | -1467.428 eV | 0.45% | 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.