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) | 10.545 | 11.375 | 9.527 | 90.00 | 101.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.342 | 11.215 | 9.416 | 90.00 | 100.26 | 90.00 | -764.598 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 10.642 | 11.292 | 8.576 | 90.00 | 100.62 | 90.00 | -72704.165 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 10.493 | 11.304 | 9.479 | 90.00 | 101.30 | 90.00 | -762.843 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.283 | 11.831 | 8.832 | 90.00 | 97.94 | 90.00 | -763.612 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.439 | 11.540 | 8.611 | 90.00 | 99.56 | 90.00 | -72704.083 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.449 | 11.671 | 8.988 | 90.00 | 98.56 | 90.00 | -762.683 eV | 1.77% | 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.