Alternatives and similar repositories for pynta

Users that are interested in pynta are comparing it to the libraries listed below

• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆29Updated 8 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 8 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 3 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆27Updated 2 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated last month
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆40Updated 8 months ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆43Updated 2 months ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆67Updated last year
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆46Updated 2 months ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆41Updated 3 weeks ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• libAtoms / GAP
  ☆44Updated last month
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆127Updated last week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆105Updated last week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆60Updated 4 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated last month
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆27Updated 2 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆26Updated last week
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆48Updated last week
• libAtoms / workflow
  python workflow toolkit
  ☆44Updated last week
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• dgehringer / sqsgenerator
  A for finding optimized SQS structures tool written in C++
  ☆58Updated 2 weeks ago