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) | 9.933 | 7.960 | 19.198 | 90.00 | 90.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.929 | 7.643 | 17.807 | 90.00 | 90.63 | 90.00 | -1058.119 eV | 3.56% | Download CIF |
| MACE-OFF | P21/c (14) | 9.288 | 7.936 | 19.244 | 90.00 | 91.10 | 90.00 | -110106.084 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.896 | 7.971 | 19.191 | 90.00 | 90.33 | 90.00 | -1056.509 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.966 | 7.854 | 19.624 | 90.00 | 95.36 | 90.00 | -1056.461 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.189 | 7.957 | 19.992 | 90.00 | 96.00 | 90.00 | -110105.317 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.646 | 8.028 | 20.331 | 90.00 | 98.30 | 90.00 | -1055.755 eV | 2.30% | 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.