Alternatives and similar repositories for matlantis-contrib:

Users that are interested in matlantis-contrib are comparing it to the libraries listed below

• matlantis-pfcc / atomistic-simulation-tutorial
  Atomistic simulation hands on tutorial on Matlantis
  ☆43Updated 4 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆27Updated 7 months ago
• giprayogo / SHRY
  A tool for generating unique ordered structures corresponding to a given disordered structure.
  ☆17Updated last year
• pfnet-research / charge_transfer_nnp
  Graph neural network potential with charge transfer
  ☆35Updated 2 years ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated 2 weeks ago
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆14Updated 3 months ago
• pfnet-research / torch-dftd
  pytorch implementation of dftd2 & dftd3 (not actively maintained)
  ☆73Updated 4 months ago
• yoshida-lab / MTL_ChiParameter
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆14Updated last year
• Crespo-Otero-group / fromage
  Framework for Molecular Aggregate Excitation
  ☆22Updated 2 weeks ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 10 months ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 3 years ago
• yoshida-lab / XenonPy
  XenonPy is a Python Software for Materials Informatics
  ☆140Updated 8 months ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆24Updated 3 months ago
• issp-center-dev / abICS
  ab-Initio Configuration Sampling tool kit (abICS)
  ☆17Updated 3 months ago
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated 2 weeks ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆49Updated 3 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆52Updated 2 weeks ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆36Updated 6 months ago
• maddicoat / AuToGraFS
  Automatic Topological Generator for Framework Structures
  ☆18Updated 7 years ago
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆127Updated 10 months ago
• originofmatter / MatGAN
  Generative deep learning model for inorganic materials
  ☆18Updated 2 years ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆41Updated last month
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 6 months ago
• MDIL-SNU / SPINNER
  SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
  ☆13Updated 8 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 2 months ago
• kanojikajino / ml4chem
  「機械学習による分子最適化」のサポートページ
  ☆11Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆71Updated 2 years ago
• tsudalab / combo3
  COMBO for Python 3
  ☆33Updated 2 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 3 years ago