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 (4) | 11.411 | 9.595 | 12.570 | 90.00 | 110.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.196 | 9.515 | 12.160 | 90.00 | 110.06 | 90.00 | -819.694 eV | 1.00% | Download CIF |
| MACE-OFF | P21 (4) | 11.169 | 9.476 | 12.142 | 90.00 | 111.06 | 90.00 | -94477.296 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21 (4) | 11.252 | 9.573 | 12.441 | 90.00 | 110.88 | 90.00 | -816.093 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 11.238 | 9.658 | 12.085 | 90.00 | 111.30 | 90.00 | -819.560 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.157 | 9.630 | 12.001 | 90.00 | 111.78 | 90.00 | -94477.235 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 11.256 | 9.745 | 12.180 | 90.00 | 111.88 | 90.00 | -815.992 eV | 1.16% | 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.