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) | 10.470 | 5.490 | 20.798 | 90.00 | 105.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.414 | 5.340 | 20.883 | 90.00 | 105.76 | 90.00 | -808.298 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 10.450 | 5.420 | 20.561 | 90.00 | 106.87 | 90.00 | -100775.934 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 10.475 | 5.493 | 20.808 | 90.00 | 105.81 | 90.00 | -804.831 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.658 | 5.189 | 20.929 | 90.00 | 104.40 | 90.00 | -808.331 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.142 | 5.121 | 20.143 | 90.00 | 107.67 | 90.00 | -100775.993 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.054 | 5.280 | 20.477 | 90.00 | 105.65 | 90.00 | -804.791 eV | 1.84% | 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.