Yutao Li's repositories
feasst
The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo methods.
gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
RASPA2_GC-TMMC
Modification of RASPA2 code for GC-TMMC simulations
ch420
Resources for course CH-420 Understanding Advanced Molecular Simulation
i-pi
i-PI: a universal force engine
molsim_workflow
A computational workflow which takes as input a CIF (Crystallographic Information File) and then performs the following operations:
bachelor-scripts
There are all scripts for two programmes in my bachelor career
aiida2.x-lsmo-setup
Setup of AiiDA-LSMO plugin, computer and codes for the LSMO group
aiida-lsmo
AiiDA workflows for the LSMO laboratory at EPFL
lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs