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) | 7.112 | 10.394 | 10.849 | 95.97 | 92.97 | 95.48 | - | - | Download CIF |
| MACE | P-1 (2) | 7.159 | 10.245 | 10.442 | 97.94 | 92.55 | 93.06 | -531.218 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 6.973 | 10.320 | 10.606 | 96.41 | 93.17 | 95.32 | -64330.456 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 7.114 | 10.401 | 10.855 | 95.96 | 92.99 | 95.50 | -528.810 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.210 | 10.175 | 10.457 | 101.14 | 97.88 | 93.23 | -531.121 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.104 | 10.225 | 10.634 | 102.76 | 94.42 | 98.00 | -64330.461 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.168 | 10.221 | 11.027 | 102.10 | 91.64 | 99.24 | -528.731 eV | 1.72% | 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.