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) | 8.213 | 23.854 | 9.092 | 90.00 | 90.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.180 | 23.739 | 9.091 | 90.00 | 91.48 | 90.00 | -1181.204 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 8.208 | 23.770 | 9.028 | 90.00 | 91.04 | 90.00 | -148734.671 kJ/mol | 0.22% | Download CIF |
| UMA Best | P21/c (14) | 8.248 | 23.932 | 9.130 | 90.00 | 90.75 | 90.00 | -1177.530 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.112 | 23.685 | 9.213 | 90.00 | 93.19 | 90.00 | -1181.247 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.245 | 23.722 | 8.924 | 90.00 | 91.03 | 90.00 | -148734.667 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.296 | 23.878 | 9.144 | 90.00 | 90.78 | 90.00 | -1177.530 eV | 0.29% | 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.