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Following the [custom conformational search example](https://crest-lab.github.io/crest-docs/page/documentation/inputfiles_examples.html#conformational-sampling-custom), the dynamics method affects the…
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I assume that we will do the following steps to carry out this task:
To determine the equilibrium configurations of Na4Cl4 clusters for tetramers and plot their configurations with energies, we can…
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**Describe the bug**
Doing a standard workflow for the spin density of neutral bulk aluminum (SCF > NSCF > Convert > J2 opt > J3 opt > DMC). The J2 optimization returns a higher variance/energy ratio…
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According to the AutoDock Vina paper (Trott & Alson, 2010), the optimization is done based on $c = c_{inter}+c_{intra}$, not $c_{inter}$ only. The output order is the same manner.
https://github.co…
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Follow CM's advice and include a drift time correction in the A/E routine.
Here, in general, two options are possible:
- Do a combined fit for the Compton bands and optimize for minimal sigma function…
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I ran a geometry optimization. Psi4 said the optimization converged in two steps, despite the delta E criterion not being met.
input file:
```
set_num_threads(8)
basis {
assign def2-SVP…
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Hello, thank you for sharing this great work.
I have a question about loop closure. It seems that in VINS-Fusion, relocalization is only used for 4-DoF pose graph optimization and acts as a complet…
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Reported by @lshulen .
During an optimization. The first iteration VMC energy seems correct but the later ones have lower values than they should be capable of variationally.
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Would love to have something that showed the exact total rotation length, as well as the amount of field time each character takes. Basically, just the statistics you need to funnel into the Energy Re…
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Dear authors,
I have several questions regarding the performance of this package.
1. I have trained the ACE potential for the Al-Si alloy with 1551 structures (16 atoms each), using 20% for trai…