matlantis-pfcc / matlantis-contrib

Related projects: ⓘ

• matlantis-pfcc / atomistic-simulation-tutorial
  Atomistic simulation hands on tutorial on Matlantis
  ☆26Updated last year
• mjrs33 / paper
  ☆14Updated last year
• quantumbeam / BBO-Rietveld
  Automated crystal structure analysis based on blackbox optimisation
  ☆23Updated 4 months ago
• yoshida-lab / MTL_ChiParameter
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆13Updated 5 months ago
• tsudalab / combo3
  COMBO for Python 3
  ☆31Updated last year
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆20Updated last month
• yoshida-lab / XenonPy
  XenonPy is a Python Software for Materials Informatics
  ☆133Updated 2 months ago
• originofmatter / MatGAN
  Generative deep learning model for inorganic materials
  ☆15Updated last year
• pfnet-research / torch-dftd
  pytorch implementation of dftd2 & dftd3
  ☆61Updated last month
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆107Updated 3 months ago
• issp-center-dev / abICS
  ab-Initio Configuration Sampling tool kit (abICS)
  ☆15Updated last week
• pfnet-research / charge_transfer_nnp
  Graph neural network potential with charge transfer
  ☆29Updated 2 years ago
• nimsos-dev / nimsos
  ☆14Updated last month
• giprayogo / SHRY
  A tool for generating unique ordered structures corresponding to a given disordered structure.
  ☆16Updated 8 months ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆18Updated 2 months ago
• hikaruri / OMXsigmaxy
  Computing anomalous Hall conductivity in OpenMX
  ☆10Updated last year
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated 2 months ago
• tsudalab / PDC
  Efficient phase diagram construction based on uncertainty sampling
  ☆14Updated 2 years ago
• Crespo-Otero-group / fromage
  Framework for Molecular Aggregate Excitation
  ☆21Updated last week
• kaityo256 / mdstep
  分子動力学法ステップ・バイ・ステップ
  ☆15Updated 4 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆46Updated 3 years ago
• MDIL-SNU / SPINNER
  SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
  ☆12Updated 2 months ago
• kaist-amsg / CGCNN-HD
  ☆9Updated 2 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆36Updated 3 months ago
• hhaoyan / mbtr
  A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)
  ☆11Updated last year
• cmsi / MateriAppsLive
  Live Debian GNU/Linux System for MateriApps Applications
  ☆53Updated last month
• aspuru-guzik-group / gpHSP
  Code to build a probabilistic predictive model for HSP
  ☆35Updated 2 years ago
• resnant / dmol-book-japanese
  Japanese translation of "Deep learning for molecules and materials book"
  ☆13Updated last year
• kumagai-group / vise
  VASP Integrated Supporting Environment
  ☆19Updated 5 months ago
• CJBartel / compmatscipy
  ☆12Updated last year