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) | 10.317 | 5.864 | 24.582 | 90.00 | 100.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.119 | 5.781 | 24.229 | 90.00 | 99.44 | 90.00 | -990.330 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 10.007 | 5.695 | 24.127 | 90.00 | 102.44 | 90.00 | -110254.553 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 10.316 | 5.865 | 24.579 | 90.00 | 100.15 | 90.00 | -986.135 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.277 | 5.721 | 24.034 | 90.00 | 99.29 | 90.00 | -990.317 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.428 | 5.624 | 23.422 | 90.00 | 102.34 | 90.00 | -110254.515 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.741 | 5.760 | 23.606 | 90.00 | 101.94 | 90.00 | -986.087 eV | 1.81% | 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.