FLAME – A Fully Loaded Atomistic Modeling Environment
FLAME is a highly modular open source software package to perform atomistic simulations using a wide variety of techniques. A selection of its features is listed below:
- Molecular dynamics with various constraints and boundary conditions
- Structure prediction for molecules, crystals, interfaces, and more
- Double and single ended saddle-point searches
- Training and application of neural network potentials
- Includes a variaty of interatomic potentials
- Interfaced with various external DFT and MM codes, including QuantumEspresso, Abinit, BigDFT, Lammps, Tinker, Gulp, etc.