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) | 9.981 | 12.347 | 12.752 | 90.00 | 128.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.658 | 12.123 | 12.091 | 90.00 | 127.15 | 90.00 | -787.425 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.477 | 12.413 | 11.514 | 90.00 | 124.12 | 90.00 | -99310.508 kJ/mol | 2.97% | Download CIF |
| UMA Best | P21/c (14) | 9.997 | 12.397 | 12.710 | 90.00 | 128.99 | 90.00 | -784.857 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.654 | 12.101 | 11.992 | 90.00 | 126.52 | 90.00 | -787.435 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.561 | 12.114 | 11.795 | 90.00 | 124.70 | 90.00 | -99310.378 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.113 | 12.271 | 12.214 | 90.00 | 124.91 | 90.00 | -784.726 eV | 1.37% | 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.