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) | 16.482 | 9.041 | 24.126 | 90.00 | 114.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.433 | 8.816 | 23.826 | 90.00 | 114.19 | 90.00 | -2296.109 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 16.258 | 8.896 | 23.399 | 90.00 | 114.33 | 90.00 | -245987.584 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 16.545 | 9.090 | 24.101 | 90.00 | 114.45 | 90.00 | -2283.068 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.691 | 8.777 | 23.559 | 90.00 | 114.75 | 90.00 | -2296.323 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.250 | 8.904 | 23.694 | 90.00 | 114.17 | 90.00 | -245987.384 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.701 | 9.088 | 24.183 | 90.00 | 115.20 | 90.00 | -2282.987 eV | 0.42% | 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.