-
### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [X] Install the Ersilia Model Hub and test the simplest model
- [x] Write a motiva…
-
Preferably one trained on both relaxed and unrelaxed structures, and one with minimal dependency issues. CDVAE does something similar, but the dependencies/build are too fragile at the moment to integ…
-
After running `python PyDP4_GUI.py`
The GUI of DP5 can launch successfully. However, there are some error shown in the command windows like this:
```
QLayout: Attempting to add QLayout "" to Calc…
-
I just would like to know if there is an opportunity to work with metal-containing structures in Rdkit?
I was trying to do some Smarts search, but could not compose Mol object from Smarts string:
…
-
**Describe the bug**
When I use xtb to compute Fukui functions, I seem to be getting weirdly different values when I use version 6.4.1 and version 6.5.1. For example, for benzene, with version 6.5.1…
-
Dear Dr. Benjamin,
I have been reading the DADA2 article of yours published in Nature methods. I am working on a microbiome project in which I need to compare microbiome (16S amplicon) data from two …
-
# Description
Quantum error mitigation (QEM) is essential to exploit better performance from noisy near- and middle-term quantum devices.
The basic idea of QEM is to extend quantum circuits for ch…
-
We have a keynote panel that includes Stephanie Carroll (already listed) and also Joslynn Lee. Joslynn needs to be add to the speakers list.
Bio: Joslynn is of the Diné (Navajo), K’awaika (Laguna …
-
The XEDA package is presented, in which a quantitative analysis of intermolecular interactions can be performed. The code contains a series of variational EDA methods, including LMO-EDA, GKS-EDA and G…
-
### Steps to Reproduce
1. visit https://ocw-studio.odl.mit.edu/sites/21w-732-5-introduction-to-technical-communication-explorations-in-scientific-and-technical-writing-fall-2006/
2. publish the co…