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ising-gpu

GPU-accelerated Monte Carlo simulations of 2D Ising Model

ising-model

Python implementation of the Ising model

ising-monte-carlo

Statistical Mechanics 2D Ising Model Simulations

isingmontecarlo

A program implementing Metropolis Monte Carlo for the 2D square-lattice Ising model and the spin block renormalization

kallisto

Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches.

kimmdy

reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)

lib-invent

lib-invent-dataset

lucylattes

lucyLattes script para a extração e compilação de dados do currículo Lattes

make-graphitics

mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

map4

The MinHashed Atom Pair fingerprint of radius 2

material

Carbon nanotube & graphene builder interface

materiappslive

Live Debian GNU/Linux System for MateriApps Applications

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mdanalysisdata

Access to data for workshops and extended tests of MDAnalysis.

mdscriptlibrary

mechasvg

Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.

mobiotools

A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.

molden2aim

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.

molden2vmd

python script format any MOLDEN to VMD

molden_orbital_movies

Molden Orbital Movies takes a set of molden files from a QM/MM MD simulation, checks the phases of each orbital compared to the previous step, and produces a VMD input file that can be used to generate a movie of the MD trajectory with a selected orbital shown.

molecular-dynamics-interaction-plot

Two scripts for MD interaction analysis (similar to interaction fraction on desmond).

molecular-entropies

Data and analysis scripts for understanding molecular entropies, including conformer flexibility

molscore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

mopac

Molecular Orbital PACkage

mopy

Some script to work with MOPAC output files

mpi-vina

An MPI based parallel implementation of Autodock Vina

nabladft

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset