Calculators

MaterialsFramework exposes 28 calculator implementations behind a largely unified interface (26 ML-backed calculators plus RandomCalculator and VASPCalculator). Every calculator except MEGNetCalculator inherits from BaseCalculator, providing calculate() for single-point evaluation and relax() for geometry optimization; MEGNetCalculator implements neither ABC and only exposes calculate(), predicting a single scalar formation energy. Most calculators also inherit from BaseMDCalculator, adding run() for molecular dynamics.

Available Calculators

Calculator	Class	Backend
ALIGNN	AlignnCalculator	alignn
Allegro	AllegroCalculator	nequip-allegro
AlphaNet	AlphaNetCalculator	msc-alphanet
CHGNet	CHGNetCalculator	chgnet
DeePMD	DeePMDCalculator	deepmd-kit
EqNorm	EqnormCalculator	eqnorm
EquFlash	EquFlashCalculator	GGNN
EquiformerV2	EqV2Calculator	fairchem-core
eSEN	eSENCalculator	fairchem-core
GPTFF	GPTFFCalculator	gptff
GRACE	GraceCalculator	tensorpotential
HIENet	HIENetCalculator	hienet
M3GNet	M3GNetCalculator	matgl
MACE	MACECalculator	mace-torch
MatRIS	MatRISCalculator	matris
MatterSim	MatterSimCalculator	mattersim
MEGNet	MEGNetCalculator	matgl
NequIP	NequIPCalculator	nequip
Nequix	NequixCalculator	nequix
NewtonNet	NewtonNetCalculator	newtonnet
ORB	ORBCalculator	orb-models
PET-MAD	PetMadCalculator	upet
PosEGNN	PosEGNNCalculator	PosEGNN
Random	RandomCalculator	(built-in, no ML backend)
SevenNet	SevenNetCalculator	sevenn
TACE	TACECalculator	TACE
UMA	UMACalculator	fairchem-core
VASP	VASPCalculator	VASP (external)

Common Interface

Every calculator except MEGNetCalculator exposes both calculate() and relax() in the form shown below; MEGNetCalculator only has calculate(), and it returns a single scalar formation energy instead of the structured result the other calculators produce. Most calculators also expose run(). fmax, steps, optimizer, and relax_cell are set once on the calculator's constructor, not passed to relax() itself:

calc = SomeCalculator(fmax=0.05, steps=500, optimizer="FIRE", relax_cell=True)

# Single-point evaluation
res = calc.calculate(structure)

# Geometry optimization
res = calc.relax(structure)

# Molecular dynamics (BaseMDCalculator subclasses only, e.g. not RandomCalculator or VASPCalculator)
res = calc.run(structure=structure, steps=1000)

See Base Classes for the full API of BaseCalculator and BaseMDCalculator.