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) | 7.532 | 9.615 | 9.920 | 100.04 | 99.31 | 95.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.478 | 9.599 | 9.786 | 100.75 | 98.88 | 95.54 | -480.248 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 7.460 | 9.481 | 9.656 | 98.88 | 101.56 | 92.89 | -58972.864 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 7.547 | 9.658 | 9.948 | 100.00 | 99.12 | 95.98 | -478.283 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.527 | 9.571 | 9.740 | 100.98 | 96.72 | 97.40 | -480.249 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.484 | 9.346 | 9.765 | 99.20 | 100.64 | 93.31 | -58972.844 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.646 | 9.474 | 10.163 | 100.49 | 94.45 | 100.17 | -478.207 eV | 1.80% | 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.