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 (4) | 9.621 | 10.489 | 14.461 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.486 | 10.007 | 13.815 | 90.00 | 102.41 | 90.00 | -972.159 eV | 1.86% | Download CIF |
| MACE-OFF | P21 (4) | 9.425 | 10.182 | 14.270 | 90.00 | 100.78 | 90.00 | -112198.470 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 9.622 | 10.488 | 14.466 | 90.00 | 101.17 | 90.00 | -968.231 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.453 | 10.027 | 14.050 | 90.00 | 100.11 | 90.00 | -971.913 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.461 | 10.217 | 14.387 | 90.00 | 100.33 | 90.00 | -112198.419 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21 (4) | 9.565 | 10.425 | 14.550 | 90.00 | 100.62 | 90.00 | -968.183 eV | 0.35% | 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.