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I have run xtb-gaussian on an open shell molecule with a scale factor set for frozen atoms in gaussian optimization, in the xtb output file there is no imaginary frequency but in gaussian output there…
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Starting from the `SolverOrbitalHorovod` class, study the possibility to distribute the calculation over multiple GPUs. Both the sampling and the optimization are distributed. I'm not sure if the clas…
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I wanted to open this one up to discussion.
DeepChem has built up a variety of high-quality models, some of which can actually get quite far with the limited public data out there. Today, we can ta…
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Hi,
I am currently trying to generate parameters for a molecule and it consistently fails in the optimization step because no conformer was found that could be optimized to GAU TIGHT. I am running …
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@vtlim pointed out that the `cmiles` SMILES changed for this molecule.
```
client = ptl.FractalClient()
ds = client.get_collection('OptimizationDataset', 'OpenFF Full Optimization Benchmark 1'…
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**Defect description :**when we click on any of the two hyperlinks 'newton-raphson method' or 'steepest decent method' under experiment option and try to click on any molecule a blank webpage is displ…
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We want to migrate the [torsiondrive executor](https://github.com/openforcefield/openff-benchmark/pull/69) functionality from [`openff-benchmark`](https://github.com/openforcefield/openff-benchmark) t…
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Hello everyone,
I have been learning PySCF and wanted to see if anyone could tell me if what I am doing is correct. At the same time any comments and tips are welcome.
Notebook
Initializati…
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自 2022 年 6 月 17 日发布 v1.0.0 以来,Molecule 共发布了 10 个版本。期间修复了大量 Bug,稳定现有功能。但也有一些问题日积月累,已经无法通过修复来确保代码的可维护性和健壮性。因此,我们计划启动 2.0 的开发,旨在彻底解决性能优化问题、布局优化问题等问题,同时优化 Molecule 相关的开发体验。
Since the release of v1.0.0 …
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Series 4 optimization through Collective Intelligence
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Human Collective Intelligence (HCI) is the knowledge, skills & intuition of all the members of a team empowered by their real-time col…