salrodgom Goto Github PK

cega

Conformer Ensemble Generator for rigid molecules in adsorption

cif2graph

dotfiles

It is my home

dots-and-dashes

Here are some of my dotfiles, little projects and relevant config files.

filling_zifs

filling_zifs_linkerrotation

fitter

flama

This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP or LAMMPS program via an interface. The adjustment of the potentials is done by means of a genetic algorithm. The code has been tested for the calculation of interatomic potentials of perovskites PbCs(Br,I,Cl)3 and Pb(MA,FA,Cs)(Br,I)3. The calculation of the reference database of energies and geometries was calculated using the VASP code.

foodie

Fortran Object-Oriented Differential-equations Integration Environment, FOODIE

gaiast

We use Ideal Adsorbed Solution Theory (IAST) to predict the loading of the gas mixture on the adsorbed phase, based only on the knowledge of the pure adsorption isotherms of the individual components.

gaiast-dev

geocrm

Customer relationship management

geozeoforciffiledatabase

gifs

:joy: :camera: :sparkler: Storage place for all mah gifs.

goodvibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

igor

Here attached several tools for manage and generate CIF, GIN, PDBs files. Particularly, SiAl_substitutions is code for generate realistic Al,Si distributions in zeolites.

images

ising_cation_3d_nanoporous

Exchange cations in STW zeolite (Si4+ and Ge4+) with an effective hamiltonian MC code.

ising_cations_3d_framework

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

lammps_raspa_interface

masterclass_upo_neb-ts_2024

mc-md_hybrid_cycles

bla bla

mcmd_gulp

Methodology used for the realistic structural modeling of zeolites in which large structural deformations occur.

md

minimal

Minimal is a Jekyll theme for GitHub Pages

perovskitemafapbbri3

Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles

salrodgom.github.io

web

tfg_cfm_2023_upo

Archivos CIF de la estructura FAU con diversas composiciones.

thesis_latex_template_vingilot