Chemistry & ADMET · mace-foundations
MACE-MP-0
An equivariant message-passing potential trained on the Materials Project for inorganic crystal simulation.
What MACE-MP-0 is
MACE-MP-0 is an interatomic foundation model developed by mace-foundations for atomistic simulations in chemistry, physics, and materials science. It addresses the challenge of modelling atomic interactions across diverse chemical environments by learning an equivariant potential from the Materials Project database.
The model enables the simulation of inorganic crystals across most elements in the periodic table. By calculating fundamental physical properties such as total energy, atomic forces, and partial charges, it supports researchers exploring inorganic structural behaviour and stability.
How it works
MACE-MP-0 is constructed as an equivariant message-passing interatomic potential. It was trained on inorganic crystal structures and calculations provided by the Materials Project, allowing it to generalise across most of the periodic table.
Key facts
- Architecture
- Equivariant message-passing potential (MACE)
- Training data
- Materials Project
- Domain
- Chemistry, physics, and materials science
- Input format
- SMILES
- Output format
- Tabular properties (energy, maximum force, per-atom partial charges)
- GPU memory
- 16 GB
What you can use it for
- Inorganic Crystal Simulation
- Simulate the structural properties and dynamical behaviour of inorganic solid-state crystals across broad regions of the periodic table.
- Energy and Force Evaluation
- Calculate system energy and maximum atomic forces for specified atomic configurations to assess structural stability.
- Atomic Charge Prediction
- Predict per-atom partial charges to analyse electrostatic distributions within molecular and crystalline systems.
Run it here
No installation and no GPU of your own: fill in the inputs and it runs on our servers. Results stay in your browser unless you sign in.
Runs on On-demand GPU
Runs on our servers with on-demand compute. A first run needs time to load the model; active capacity can be reused and scales down when idle.Run this model
MACE-MP-0
Strengths and limits
Good at
- Applies equivariant message passing to maintain physical symmetry in atomistic representations.
- Provides broad element coverage across most of the periodic table via Materials Project pre-training.
- Outputs comprehensive mechanical and electronic properties, including energy, maximum force, and atomic charges.
Watch out for
- Execution requires a minimum of 16 GB of GPU memory.
- Declared input and output pipeline specifications were automatically derived rather than authored by hand, requiring verification before operational reliance.
Inputs and outputs
You provide
Molecule (SMILES)
We generate and relax a 3D conformer before the model sees it.
You get back
Energy, maximum force and per-atom partial charges.
Licence
Check the licence before commercial use · See model card
The See model card licence carries terms worth reading before you depend on it.
Questions
Can I use MACE-MP-0 commercially?
Check the licence before commercial use. The See model card licence carries terms worth reading before you depend on it.
How do I run MACE-MP-0 without installing anything?
Use the form under “Run it here” on this page: fill in the inputs and press Run model. It runs on our servers on CPU only, typically in 12s, and a run costs about 28 credits. Visitors without an account get 1,000 credits a month.
What training dataset was used for MACE-MP-0?
The model was trained on dataset records from the Materials Project.
Which physical properties does the model predict?
It predicts total system energy, maximum atomic force, and per-atom partial charges.
What elements does the model support?
It is designed to handle inorganic crystal simulations across most of the periodic table.
What hardware is needed to execute the model?
It requires at least 16 GB of GPU memory.
Written from MACE-MP-0's own documentation (model card). Statements citing a figure that does not appear there are removed before publication. Licence and running details come from our registry.