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XiaolongGouabWentingSunaZhengChenacYiguangJua
https://www.sciencedirect.com/science/article/pii/S001021801000074X#!
## Abstruct
A new on-grid dynamic multi-timescale (MTS) method is presented to in…
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## 🚀 Feature
I would like to propose several features for PyTorch to cater the needs of the scientific computing community which can also solve the needs of some machine learning researchers.
Thos…
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## 🚀 Feature
Nearest-neighbor search with Ball Query under periodic boundary conditions. #1012 is more open-ended, but related.
## Motivation
[Force fields](https://en.wikipedia.org/wiki/Force_fi…
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Browser & OS (see also https://www.whatismybrowser.com/): N/A:Windows
## Describe the bug
I'm getting `HTTPError: 504 Server Error: Gateway Time-out for url: https://zenodo.org/api/files/38a5a2f8-…
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## Description
Improve API and tests and code utilities of the existing Model Hamiltonian package.
## :books: Package Description and Impact
In many cases, the true many-electron Hamiltonian is …
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We've had a meeting today and we focused on these things we would like to accomplish:
- Get the IWC started
- [x] Writing how to contribute (@mvdbeek) https://github.com/galaxyproject/iwc/pull…
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**Short Version**: Versions of MOPAC prior to 2022 reported a `TOTAL ENERGY`, `ELECTRONIC ENERGY`, and `CORE-CORE REPULSION` in the output file. These outputs are now suppressed by default, but they a…
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Hi,
I use rdkit.js to generate svg and I would like to attach a dom listener on atom (ellipse) to listen for clicks. But I can't identify the ellipse because it hasn't css class. However, bond (path)…
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**Description:**
- RDKit Version: 2019.03.3
- Platform: Linux (Ubuntu 18.04) via Anaconda
Here's an example where `FindMCS([a,b,a], options...)` returns a smaller substructure than `FindMCS([a,…
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Lightly edited discussion, migrated from slack:
@avirshup:
> [...] we're trying to limit the scope to _3D geometry-based_ computational chemistry. So we'd like this file format to support MD, dockin…