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 | R-3 (148) | 26.031 | 26.031 | 12.356 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 25.543 | 25.543 | 12.240 | 90.00 | 90.00 | 120.00 | -4658.182 eV | 0.78% | Download CIF |
| MACE-OFF | R-3 (148) | 25.736 | 25.736 | 12.298 | 90.00 | 90.00 | 120.00 | -513765.372 kJ/mol | 0.46% | Download CIF |
| UMA Best | R-3 (148) | 26.033 | 26.033 | 12.356 | 90.00 | 90.00 | 120.00 | -4641.060 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 25.493 | 25.493 | 11.990 | 90.00 | 90.00 | 120.00 | -4659.520 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 25.570 | 25.570 | 12.067 | 90.00 | 90.00 | 120.00 | -513765.658 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | R-3 (148) | 25.837 | 25.837 | 12.180 | 90.00 | 90.00 | 120.00 | -4640.453 eV | 0.48% | 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.