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) | 4.642 | 15.310 | 11.724 | 90.00 | 109.66 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.639 | 15.419 | 11.516 | 90.00 | 109.42 | 90.00 | -523.804 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 4.425 | 15.103 | 11.162 | 90.00 | 110.46 | 90.00 | -49870.183 kJ/mol | 1.88% | Download CIF |
| UMA | P21/c (14) | 4.605 | 15.202 | 11.552 | 90.00 | 109.75 | 90.00 | -521.304 eV | 0.50% | Download CIF |
| GAFF+MACE | P21 (4) | 5.822 | 12.959 | 10.548 | 90.00 | 94.19 | 90.00 | -523.115 eV | 9.90% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.865 | 12.406 | 10.302 | 90.00 | 93.28 | 90.00 | -49868.891 kJ/mol | 11.09% | Download CIF |
| GAFF+UMA | P21 (4) | 4.625 | 15.273 | 10.911 | 90.00 | 93.57 | 90.00 | -521.246 eV | 2.75% | 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.