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) | 7.879 | 10.971 | 19.831 | 90.00 | 91.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.579 | 10.835 | 19.470 | 90.00 | 90.87 | 90.00 | -1197.433 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 7.602 | 10.720 | 19.603 | 90.00 | 91.74 | 90.00 | -153068.639 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 7.887 | 11.015 | 19.869 | 90.00 | 90.90 | 90.00 | -1188.714 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.582 | 10.803 | 19.495 | 90.00 | 91.53 | 90.00 | -1197.442 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.588 | 10.710 | 19.700 | 90.00 | 92.29 | 90.00 | -153068.721 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.077 | 10.769 | 20.091 | 90.00 | 92.27 | 90.00 | -1188.616 eV | 1.04% | 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.