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) | 7.935 | 5.346 | 13.145 | 90.00 | 99.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.622 | 4.431 | 16.848 | 90.00 | 102.47 | 90.00 | -368.566 eV | 8.44% | Download CIF |
| MACE-OFF | P21/c (14) | 7.787 | 5.059 | 13.569 | 90.00 | 100.59 | 90.00 | -50785.475 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 7.957 | 5.434 | 13.300 | 90.00 | 100.76 | 90.00 | -367.609 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.628 | 4.594 | 15.988 | 90.00 | 102.21 | 90.00 | -368.483 eV | 6.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.696 | 5.052 | 13.884 | 90.00 | 99.81 | 90.00 | -50785.456 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.905 | 5.333 | 13.538 | 90.00 | 101.05 | 90.00 | -367.593 eV | 0.70% | 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.