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 (4) | 10.384 | 13.109 | 11.326 | 90.00 | 96.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.305 | 13.232 | 11.103 | 90.00 | 98.93 | 90.00 | -1027.834 eV | 0.80% | Download CIF |
| MACE-OFF | P21 (4) | 10.215 | 13.088 | 11.161 | 90.00 | 97.15 | 90.00 | -122529.161 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21 (4) | 10.392 | 13.169 | 11.349 | 90.00 | 96.93 | 90.00 | -1024.523 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 10.427 | 13.826 | 10.649 | 90.00 | 100.59 | 90.00 | -1027.743 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.366 | 13.634 | 10.728 | 90.00 | 99.46 | 90.00 | -122528.730 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21 (4) | 10.486 | 13.690 | 10.994 | 90.00 | 98.87 | 90.00 | -1024.204 eV | 1.57% | 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.