From 47bb9b896ead9fb102d69c64fc9d1dc9498a8495 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 19 Sep 2024 09:31:16 +0200 Subject: [PATCH] Update Benchmark.md --- book/Benchmark.md | 64 ++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 63 insertions(+), 1 deletion(-) diff --git a/book/Benchmark.md b/book/Benchmark.md index 4c398ba..a0ac8e5 100644 --- a/book/Benchmark.md +++ b/book/Benchmark.md @@ -95,6 +95,68 @@ eV/Angstrom^3 - to get the value in GPa, do this:: So the result provided by Chat GPT 4.0 is 90% correct and a scientist without prior knowledge of ASE would be able to correct the unit conversion, but the risk of disregarding a calculation because of a wrong unit conversion is too high. +## ChatGPT o1-preview +On the September 19, 2024 replied with the following Python code: +``` +import numpy as np +from ase import Atoms +from ase.build import bulk +from ase.calculators.emt import EMT +from ase.eos import EquationOfState +import matplotlib.pyplot as plt + +# Step 1: Set up the aluminum bulk structure +# Create an FCC aluminum unit cell with a lattice constant of 4.05 Š+atoms = bulk('Al', 'fcc', a=4.05) + +# Step 2: Assign the EMT calculator +atoms.calc = EMT() + +# Prepare arrays to store volumes and energies +volumes = [] +energies = [] + +# Step 3: Compute energies at different volumes +# Define scaling factors around the equilibrium lattice constant +scaling_factors = np.linspace(0.94, 1.06, 13) # 13 points from 0.94 to 1.06 + +for sf in scaling_factors: + # Scale the unit cell + scaled_atoms = atoms.copy() + scaled_atoms.set_cell(atoms.cell * sf, scale_atoms=True) + + # Calculate the potential energy and volume + energy = scaled_atoms.get_potential_energy() + volume = scaled_atoms.get_volume() + + # Store the results + energies.append(energy) + volumes.append(volume) + +# Step 4: Fit the energies and volumes to an equation of state +eos = EquationOfState(volumes, energies) +v0, e0, B = eos.fit() + +# Step 5: Extract and print the bulk modulus +# Convert bulk modulus from eV/ų to GPa (1 eV/ų = 160.21766208 GPa) +bulk_modulus_gpa = B * 160.21766208 + +print(f"Equilibrium volume (V0): {v0:.2f} ų") +print(f"Equilibrium energy (E0): {e0:.2f} eV") +print(f"Bulk modulus (B): {bulk_modulus_gpa:.2f} GPa") + +# Optional: Plot the equation of state +eos.plot('aluminum_eos.png') +plt.show() +``` +As you can see the suggested solution from `o1-preview` is again closer to the solution from ChatGPT 3.5 rather than 4.0. +While the unit conversion is now fixed, there is no calculator object set, so when you execute the code above you get +the following error message: +``` +RuntimeError: Atoms object has no calculator. +``` +So for this specific application ChatGPT 4.0 provides the best solution. + ## Summary While the performance improves with increasing training size from ChatGPT 3.5 to 4.0, the risk of small hallucinations like a wrong unit conversion leading to a wrong calculation result is too high. For science, it is not sufficient to be @@ -105,4 +167,4 @@ produce reliable and scientifically correct predictions. For this purpose, the [ framework was used as interface to LLMs, [ASE](https://wiki.fysik.dtu.dk/ase/) and [atomistics](https://atomistics.readthedocs.io) were used to construct simulation workflows, [emt](https://wiki.fysik.dtu.dk/ase/ase/calculators/emt.html) and [mace](https://mace-docs.readthedocs.io/en/latest/) as simulation engines and [mendeleev](https://mendeleev.readthedocs.io) and [wikipedia](https://en.wikipedia.org/wiki/Main_Page) -for experimental references. \ No newline at end of file +for experimental references.