Bgolearn / BgoFaceLinks
[MGE Advances 2025] Offical implement of BgoFace
☆19Updated 3 weeks ago
Alternatives and similar repositories for BgoFace
Users that are interested in BgoFace are comparing it to the libraries listed below
Sorting:
- MatDesign: a programming-free AI platform to predict and design materials☆79Updated last month
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆72Updated 3 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated 2 weeks ago
- ☆51Updated this week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated last week
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated 2 weeks ago
- The functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating …☆66Updated 7 months ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆32Updated 6 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 3 weeks ago
- Generate random alloys and compute various properties☆66Updated last week
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆50Updated 8 months ago
- Expanded dataset of mechanical properties and observed phases of multi-principal element alloys☆44Updated 3 years ago
- ☆32Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- ☆17Updated 3 years ago
- CmuMD implementation for PLUMED2☆22Updated 2 years ago
- ☆48Updated 6 months ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- This is the code for the paper 'Machine learning-enabled high-entropy alloy discovery'☆83Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆39Updated 4 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Updated 2 years ago
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆62Updated last year
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- ☆29Updated last week
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆19Updated last year
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆24Updated 7 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- MCMC-based algorithm for sampling surface reconstructions☆38Updated 4 months ago