Atoms per run
On eight GPUs, with periodic boundaries and full electrostatics.
Ensemble simulates how a candidate material actually behaves — melting, fracturing, ageing — at the scale of the atoms doing it, so the first thing you synthesise is the fourth thing you tried.
No surrogate model and no interpolation between cached results. Ensemble integrates the real equations of motion and gives you the trajectory, so you can watch the failure happen instead of being told a number.
On eight GPUs, with periodic boundaries and full electrostatics.
Velocity Verlet, energy drift under 0.2 percent over a nanosecond.
Measured on a real 400,000 atom polymer, not a benchmark toy.
Every run ships its own trajectory, its energy log and the seed it started from. If a colleague disagrees, they can re-run it and find out who is right.
Nothing in the potential is hidden. Swap a term, refit it against your own DFT data, and the change is in the next run rather than in a support ticket.
A simulator that cannot reproduce a measured value is a drawing. These are run on every release and the numbers are published whether they improve or not.
Academic licences are free · industrial pilots run ninety days