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 | P-1 (2) | 6.639 | 10.546 | 13.818 | 77.30 | 78.15 | 78.24 | - | - | Download CIF |
| MACE | P-1 (2) | 6.580 | 10.622 | 13.707 | 74.86 | 78.38 | 79.42 | -601.586 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 6.491 | 10.473 | 13.722 | 77.27 | 77.35 | 78.57 | -70346.499 kJ/mol | 0.71% | Download CIF |
| UMA Best | P-1 (2) | 6.633 | 10.531 | 13.814 | 77.36 | 78.12 | 78.31 | -598.445 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.396 | 10.588 | 12.800 | 95.54 | 101.00 | 98.93 | -601.421 eV | 7.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.343 | 10.612 | 12.883 | 92.64 | 101.26 | 99.72 | -70346.218 kJ/mol | 7.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.498 | 10.673 | 13.163 | 92.12 | 102.66 | 100.09 | -598.205 eV | 7.01% | 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.