polymlp-00096-hybrid-0002 (Be-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2305.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred130.png

Equation of state

../../../../_images/polymlp_eos130.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep130.png

Phonon density of states

../../../../_images/polymlp_phonon_dos130.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-3.72659

-3.7274

icsd-42679-[Sb(mP4)]

-3.72659

-3.72741

icsd-236858-[O8]

-3.72657

-3.7275

icsd-189460-[MnP]

-3.72657

-3.72742

icsd-652633-[Sm]

-3.70561

-3.70709

icsd-52916-[La]

-3.69419

-3.69582

icsd-161381-[K(HP)]

-3.69419

-3.69582

icsd-182587-[Nickeline-NiAs]

-3.69413

-3.69581

icsd-642937-[Mn(cP20)]

-3.65709

-3.64691

icsd-194468-[I2]

-3.64577

-3.64632

icsd-104296-[Hg(LT)]

-3.64576

-3.64709

icsd-52914-[ccp-Cu]

-3.64576

-3.64631

icsd-248500-[O2(mS4)]

-3.64576

-3.64629

icsd-57192-[Cs(tP8)]

-3.64576

-3.64634

icsd-653045-[Se(gamma)]

-3.64575

-3.64623

icsd-168172-[I(Immm)]

-3.64575

-3.64633

icsd-639810-[In]

-3.64575

-3.64632

icsd-189786-[Si(oS16)]

-3.64575

-3.64631

icsd-616526-[As]

-3.64575

-3.64623

icsd-157920-[IrV]

-3.64575

-3.64633

icsd-76166-[U(beta)-CrFe]

-3.64395

-3.64092

icsd-76041-[U(beta)]

-3.64391

-3.64092

icsd-280872-[Ta(tP30)]

-3.64386

-3.64087

icsd-109012-[Li(cI16)]

-3.62895

-3.62915

icsd-653381-[U]

-3.62635

-3.62719

icsd-97742-[Sb2Te3]

-3.62634

-3.62728

icsd-31829-[Graphite(3R)]

-3.62634

-3.62703

icsd-656457-[Po(hR1)]

-3.62634

-3.62734

icsd-648333-[Pa]

-3.62634

-3.62873

icsd-52412-[Sc]

-3.62634

-3.62719

icsd-43216-[Sn(tI2)]

-3.62634

-3.62874

icsd-653719-[Bi]

-3.62634

-3.62715

icsd-76156-[bcc-W]

-3.62634

-3.62874

icsd-182760-[C(C2/m)]

-3.62633

-3.62762

icsd-246446-[Bi(III)]

-3.62633

-3.62871

icsd-108326-[Cr3Si]

-3.62004

-3.62328

icsd-30606-[Se(beta)]

-3.61596

-3.61754

icsd-165725-[Co(tP28)]

-3.60124

-3.59928

icsd-27249-[CO]

-3.59926

-3.5997

icsd-26482-[N2(cP8)]

-3.59925

-3.59971

icsd-52501-[Te(mP4)]

-3.59605

-3.61387

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.58402

-3.58462

icsd-653797-[Pu(mS34)]

-3.57481

-3.57842

icsd-105489-[FeB]

-3.56191

-3.56563

icsd-37090-[S6]

-3.551

-3.55552

icsd-248474-[Pu(oF8)]

-3.5426

-3.54154

icsd-187431-[CaHg2]

-3.54059

-3.53778

icsd-56897-[SmNiSb]

-3.54054

-3.53777

icsd-43251-[S8(Fddd)]

-3.50501

-3.5055

icsd-26463-[S12]

-3.47945

-3.48827

icsd-2091-[Se3S5]

-3.47024

-3.47722

icsd-189436-[B(tP50)]

-3.46368

-3.46357

icsd-43539-[Ga(Cmcm)]

-3.45271

-3.44512

icsd-24892-[N2]

-3.41948

-3.4202

icsd-644520-[N2(epsilon)]

-3.39611

-3.39693

icsd-609832-[P(black)]

-3.39472

-3.3961

icsd-108682-[Pr(hP6)]

-3.2903

-3.29167

icsd-15535-[O2(hR2)]

-3.28884

-3.28945

icsd-109028-[Bi(I4/mcm)]

-3.28573

-3.28635

icsd-182732-[BN(P1)]

-3.22046

-3.22104

icsd-109035-[Ca.15Sn.85]

-3.22037

-3.22074

icsd-162242-[Ca(III)]

-3.22037

-3.22096

icsd-109018-[Cs(HP)]

-3.12021

-3.11979

icsd-162256-[Ga]

-3.1075

-3.10663

icsd-236662-[Sn]

-3.00499

-3.00296

icsd-56503-[GaSb]

-3.00498

-3.00296

icsd-165132-[B28]

-3.00228

-2.99806

icsd-31170-[C(P63mc)]

-2.89892

-2.89935

icsd-193439-[Graphite(2H)]

-2.89889

-2.89935

icsd-62747-[B(hR12)]

-2.89409

-2.88909

icsd-188336-[(Ca8)xCa2]

-2.82742

-2.82617

icsd-28540-[H2]

-2.78581

-2.79166

icsd-109027-[Sr(HP)]

-2.72756

-2.72802

icsd-43211-[Po(alpha)]

-2.72337

-2.72506

icsd-181082-[C(P1)]

-2.72334

-2.72503

icsd-245950-[Ge(cF136)]

-2.38679

-2.38765

icsd-173517-[Ge(HP)]

-2.32428

-2.31214

icsd-88820-[Si(HP)]

-2.32099

-2.32003

icsd-245956-[Ge]

-2.32087

-2.32006

icsd-181908-[Si(I4/mmm)]

-2.14233

-2.14247

icsd-30101-[Wurtzite-ZnS(2H)]

-2.11745

-2.11684

icsd-167204-[Ge(hP8)]

-2.10529

-2.10333

icsd-41979-[Diamond-C(cF8)]

-2.0938

-2.09269

icsd-88815-[Graphite(oS16)]

-2.07834

-2.06764

icsd-185973-[C3N2]

-2.03728

-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6394

2.5008

2.5008

2.5008

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.6448

4.2279

4.2279

2.106

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5642

3.1603

3.1603

3.1603

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.2564

2.2595

2.2595

16.117

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.6154

2.2558

2.2558

7.1743

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

117.8331

4.9026

4.9026

4.9026

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

10.2795

2.1743

2.1743

2.1743

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5642

3.1603

3.1603

3.1603

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6394

2.5008

2.5008

2.5008

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.8369

2.2655

2.2655

3.563

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

130.1

132.6

132.6

0.0

0.0

0.0

132.6

130.1

132.6

0.0

0.0

0.0

132.6

132.6

130.1

0.0

0.0

0.0

0.0

0.0

0.0

172.3

0.0

0.0

0.0

0.0

0.0

0.0

172.3

0.0

0.0

0.0

0.0

0.0

0.0

172.3
Elastic constants [Sn]

1

2

3

4

5

6

67.1

145.9

4.0

0.0

0.0

0.0

145.9

67.1

4.0

0.0

0.0

0.0

4.0

4.0

362.6

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

161.7

90.8

90.8

0.0

0.0

0.0

90.8

161.7

90.8

0.0

0.0

0.0

90.8

90.8

161.7

0.0

0.0

0.0

0.0

0.0

0.0

144.3

0.0

0.0

0.0

0.0

0.0

0.0

144.3

0.0

0.0

0.0

0.0

0.0

0.0

144.3
Elastic constants [Sm]

1

2

3

4

5

6

347.2

49.4

35.4

4.4

0.0

0.0

49.4

348.6

35.4

0.0

0.0

0.0

35.4

35.4

300.6

0.0

0.0

0.0

4.4

0.0

0.0

155.7

0.0

0.0

0.0

0.0

0.0

0.0

155.6

4.8

0.0

0.0

0.0

0.0

4.8

148.3
Elastic constants [La]

1

2

3

4

5

6

339.2

59.6

40.0

0.0

0.0

0.0

59.6

339.4

40.0

0.0

0.0

0.0

40.0

40.0

301.1

0.0

0.0

0.0

0.0

0.0

0.0

140.5

0.0

0.0

0.0

0.0

0.0

0.0

140.3

0.0

0.0

0.0

0.0

0.0

0.0

139.5
Elastic constants [diamond]

1

2

3

4

5

6

6.2

76.6

76.6

0.0

0.0

0.0

76.6

6.2

76.6

0.0

0.0

0.0

76.6

76.6

6.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [sc]

1

2

3

4

5

6

31.1

101.1

101.1

0.0

0.0

0.0

101.1

31.1

101.1

0.0

0.0

0.0

101.1

101.1

31.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

161.7

90.8

90.8

0.0

0.0

0.0

90.8

161.7

90.8

0.0

0.0

0.0

90.8

90.8

161.7

0.0

0.0

0.0

0.0

0.0

0.0

144.3

0.0

0.0

0.0

0.0

0.0

0.0

144.3

0.0

0.0

0.0

0.0

0.0

0.0

144.3
Elastic constants [bcc]

1

2

3

4

5

6

130.1

132.6

132.6

0.0

0.0

0.0

132.6

130.1

132.6

0.0

0.0

0.0

132.6

132.6

130.1

0.0

0.0

0.0

0.0

0.0

0.0

172.3

0.0

0.0

0.0

0.0

0.0

0.0

172.3

0.0

0.0

0.0

0.0

0.0

0.0

172.3
Elastic constants [hcp]

1

2

3

4

5

6

370.0

32.7

24.9

0.0

0.0

0.0

32.7

370.2

25.0

0.0

0.0

0.0

24.9

25.0

279.2

0.0

0.0

0.0

0.0

0.0

0.0

170.9

0.0

0.0

0.0

0.0

0.0

0.0

170.9

0.0

0.0

0.0

0.0

0.0

0.0

165.0