Alternatives and similar repositories for mlatom:

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

• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆88Updated 4 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆84Updated this week
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆67Updated this week
• uiocompcat / tmQM
  tmQM dataset files
  ☆50Updated 6 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆26Updated 4 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆48Updated 2 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆74Updated 4 years ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆46Updated this week
• Isra3l / ligpargen
  ☆61Updated 2 months ago
• BingqingCheng / cace
  ☆62Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated last month
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆51Updated last month
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆99Updated last week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated last month
• ACEsuit / mace-mp
  MACE-MP models
  ☆74Updated last month
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆116Updated this week
• cc-ats / mlp_tutorial
  ☆26Updated last year
• grimme-lab / xtb_docs
  ☆34Updated last week
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆62Updated 2 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆18Updated 2 years ago
• zhangylch / REANN
  ☆56Updated 2 months ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆41Updated 4 months ago
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆21Updated 9 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 8 months ago
• tobacco-mofs / tobacco_3.0
  ☆51Updated 3 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆40Updated 9 months ago