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 | P1 (1) | 13.361 | 16.306 | 20.844 | 74.34 | 75.44 | 81.90 | - | - | Download CIF |
| MACE | P1 (1) | 13.047 | 15.691 | 20.444 | 75.56 | 73.88 | 82.65 | -2562.011 eV | 1.67% | Download CIF |
| MACE-OFF | P1 (1) | 13.252 | 16.065 | 20.621 | 74.23 | 75.19 | 81.86 | -270006.542 kJ/mol | 0.60% | Download CIF |
| UMA Best | P1 (1) | 13.385 | 16.256 | 20.775 | 74.63 | 75.27 | 81.71 | -2551.957 eV | 0.20% | Download CIF |
| GAFF+MACE | P1 (1) | 13.145 | 15.935 | 20.126 | 73.76 | 74.86 | 80.77 | -2560.521 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 13.210 | 16.056 | 20.634 | 71.59 | 75.18 | 80.94 | -270006.124 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P1 (1) | 13.385 | 16.256 | 20.775 | 74.63 | 75.27 | 81.71 | -2551.957 eV | 0.20% | 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.