Name Last commit message Last commit date Latest commit janosh CHGNetCalculator add kwarg task: PredTask = "efsm" (#215) Nov 17, 2024 84e8d55·Nov 17, 2024 History 431 Commits .github chgnet examples site tests .gitignore .pre-commit-config.yaml ...
Dear developers of CHGNet, We have developed the interface of LAMMPS for CHGNet: https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-CHGNET It would be great that it will interest you. Best Regards, Satomichi N...
2.获取源代码 实现了CHGNet接口的LAMMPS程序源码可以在Github上获取到（https://github.com/advancesoft...
are often not accurate enough to capture complex electron interactions. Ab initio molecular dynamics (AIMD) with density functional theory (DFT) can produce high-fidelity results with quantum-mechanical accuracy by explicitly computing the electronic structure within the density functional approximation. The...
stress2 = myAtoms.get_stress() stress = stress1 + stress2 stress = stress.tolist() myAtoms.calc = myCalculator return energy, forces, stressFooter © 2024 GitHub, Inc. Footer navigation Terms Privacy Security Status Docs Contact Manage cookies Do not share my person...
Source = "https://github.com/CederGroupHub/chgnet" @@ -89,6 +90,7 @@ ignore = [ pydocstyle.convention = "google" isort.required-imports = ["from __future__ import annotations"] isort.split-on-trailing-comma = false isort.known-third-party = ["wandb"] [tool.ruff.format] docstrin...
janosh temporarily deployed to github-pages June 12, 2024 23:12 — with GitHub Actions Inactive Collaborator BowenD-UCB commented Jun 13, 2024 Thanks for the implementation! I can take a look into the wandb logger later, I assume it's already working well on your side? Is it possible...
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