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) | 10.907 | 6.576 | 12.461 | 90.00 | 112.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.932 | 6.621 | 12.327 | 90.00 | 112.46 | 90.00 | -572.704 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 10.468 | 6.657 | 12.321 | 90.00 | 111.22 | 90.00 | -84199.998 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 10.927 | 6.590 | 12.458 | 90.00 | 112.37 | 90.00 | -570.557 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.647 | 6.835 | 12.234 | 90.00 | 111.75 | 90.00 | -572.677 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.223 | 6.859 | 12.260 | 90.00 | 110.55 | 90.00 | -84200.010 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.691 | 6.849 | 12.364 | 90.00 | 111.65 | 90.00 | -570.546 eV | 1.22% | 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.