matlantis / atomistic-simulation-tutorialLinks
Atomistic simulation hands on tutorial on Matlantis
☆52Updated 3 weeks ago
Alternatives and similar repositories for atomistic-simulation-tutorial
Users that are interested in atomistic-simulation-tutorial are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 weeks ago
- CrySPY is a crystal structure prediction tool written in Python.☆136Updated last month
- A python library for calculating materials properties from the PES☆112Updated last week
- Machine Learning Interatomic Potential Predictions☆92Updated last year
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆203Updated 6 months ago
- A... M... L...☆50Updated 3 years ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆83Updated 9 months ago
- XenonPy is a Python Software for Materials Informatics☆143Updated last year
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆114Updated this week
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆55Updated last month
- Python library for the construction of porous materials using topology and building blocks.☆71Updated 3 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆191Updated 2 weeks ago
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- ☆67Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆66Updated this week
- Automatic generation of crystal structure descriptions.☆123Updated this week
- ☆60Updated 4 years ago
- MACE foundation models (MP, OMAT, Matpes)☆139Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated 3 weeks ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- A foundational potential energy dataset for materials☆39Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Statistical Mechanics on Lattices☆82Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Updated last year
- high dimensional neural network potential☆22Updated 2 years ago