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) | 9.670 | 9.643 | 23.807 | 90.00 | 106.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.611 | 9.298 | 23.484 | 90.00 | 108.12 | 90.00 | -1434.573 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 9.520 | 9.126 | 23.506 | 90.00 | 106.12 | 90.00 | -150039.597 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 9.649 | 9.511 | 23.756 | 90.00 | 106.54 | 90.00 | -1429.282 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.659 | 9.303 | 23.583 | 90.00 | 108.15 | 90.00 | -1434.577 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.595 | 9.112 | 23.541 | 90.00 | 106.28 | 90.00 | -150039.559 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.623 | 9.523 | 24.021 | 90.00 | 107.58 | 90.00 | -1429.100 eV | 0.56% | 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.